Crystallography Open Database

Information card for entry 4003379

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Coordinates	4003379.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C402 H369.75 Mn7 N42 O72 Ti8
Calculated formula	C402 H370 Mn7 N42 O72 Ti8
SMILES	[Ti]12345Oc6c(cc7c(cccc7)c6Cc6c7ccccc7cc7c6O[Ti]689(OC(=O)c%10c(O6)c(Cc6c%11O[Ti]%12%13(Oc%14c(Cc%15c(O2)c(cc2ccccc%152)C(=O)O4)c2ccccc2cc%14C(=O)O%12)(Oc2c(C(=O)O%13)cc4c(cccc4)c2Cc2c4O[Ti]%12%13(Oc%14c(Cc%15c(O1)c(C(=O)O3)cc1ccccc%151)c1ccccc1cc%14C(=O)O%13)(OC(=O)c4cc1ccccc21)Oc1c(C(=O)O%12)cc2c(c1Cc1c(O9)c(C(=O)O8)cc3ccccc13)cccc2)OC(=O)c%11cc1c6cccc1)c1c(c%10)cccc1)OC7=O)C(=O)O5.[Ti]12345Oc6c(cc7c(c6Cc6c8c(cc9c6O[Ti]6%10%11(OC(=O)c%12c(O6)c(c6c(cccc6)c%12)Cc6c%12ccccc%12cc%12C(=O)O[Ti]%13%14(Oc6%12)(Oc6c(Cc%12c%15O[Ti]%16%17(Oc%18c(c%19ccccc%19cc%18C(=O)O%16)Cc%16c(O%10)c(cc%10ccccc%16%10)C(=O)O%11)(OC(=O)c%10cc%11ccccc%11c(Cc%11c(O5)c(C(=O)O1)cc1ccccc%111)c%10O%17)OC(=O)c%15cc1c%12cccc1)c1ccccc1cc6C(=O)O%13)Oc1c(c5c(cccc5)cc1C(=O)O%14)Cc1c5c(cccc5)cc(c1O3)C(=O)O2)OC9=O)cccc8)cccc7)C(=O)O4.[Mn]123([NH2][C@H]4[C@H]([NH2]2)CCCC4)([NH2][C@H]2[C@H]([NH2]1)CCCC2)[NH2][C@@H]1CCCC[C@H]1[NH2]3.[Mn]123([NH2][C@H]4[C@H]([NH2]1)CCCC4)([NH2][C@H]1[C@H]([NH2]3)CCCC1)[NH2][C@@H]1CCCC[C@H]1[NH2]2.[Mn]123([NH2][C@@H]4CCCC[C@H]4[NH2]1)([NH2][C@H]1[C@H]([NH2]2)CCCC1)[NH2][C@H]1[C@H]([NH2]3)CCCC1.[Mn]123([NH2][C@H]4CCCC[C@@H]4[NH2]2)([NH2][C@@H]2[C@@H]([NH2]1)CCCC2)[NH2][C@H]1CCCC[C@@H]1[NH2]3.[Mn]123([NH2][C@H]4CCCC[C@@H]4[NH2]2)([NH2][C@@H]2[C@@H]([NH2]1)CCCC2)[NH2][C@@H]1[C@@H]([NH2]3)CCCC1.[Mn]123([NH2][C@@H]4CCCC[C@H]4[NH2]2)([NH2][C@@H]2CCCC[C@H]2[NH2]1)[NH2][C@@H]1CCCC[C@H]1[NH2]3.[Mn]123([NH2][C@H]4CCCC[C@@H]4[NH2]3)([NH2][C@H]3CCCC[C@@H]3[NH2]1)[NH2][C@@H]1[C@@H]([NH2]2)CCCC1
Title of publication	Optical Resolution of the Water-Soluble Ti4(embonate)6 Cages for Enantioselective Recognition of Chiral Drugs
Authors of publication	He, Yan-Ping; Yuan, Lv-Bing; Song, Jin-Shuai; Chen, Guang-Hui; Lin, Qipu; Li, Chunsen; Zhang, Lei; Zhang, Jian
Journal of publication	Chemistry of Materials
Year of publication	2018
Journal volume	30
Journal issue	21
Pages of publication	7769
a	35.6285 ± 0.0005 Å
b	69.9968 ± 0.001 Å
c	23.6539 ± 0.0003 Å
α	90°
β	100.362 ± 0.001°
γ	90°
Cell volume	58027.9 ± 1.4 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.143
Residual factor for significantly intense reflections	0.1175
Weighted residual factors for significantly intense reflections	0.3469
Weighted residual factors for all reflections included in the refinement	0.384
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
231553 (current)	2019-11-22	cif/ Adding structures of 4003379 via cif-deposit CGI script.	4003379.cif