Crystallography Open Database

Information card for entry 4516285

Preview

Coordinates	4516285.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C312 H306 O66 Sn6
Calculated formula	C312 H306 O66 Sn6
SMILES	Cc1c2c3[C@H](C)c4cc5[C@@H](c6cc7[C@H](c8cc9[C@@H](c(c3)c1OCOc9c(C)c8OCOc7c(C)c6OCOc5c(C)c4OC(C1=[O][Sn]345(CCCC)[O]6[Sn]78([O]3[Sn]39([O]%10[Sn]%11([O]%12[Sn]%13%10([O]4[Sn]6%12(OC(=[O]5)C4Oc5c(C)c6OCOc%10c(C)c%12OCOc%14c(C)c%15c%16cc%14[C@H](c%12cc%10[C@@H](c6cc5[C@H](C)c5cc([C@@H]%16C)c(c(C)c5O4)OCO%15)C)C)(OC(=[O]%13)C4Oc5c(C)c6c%10cc5[C@H](C)c5cc%12[C@@H](c%13cc%14[C@H](c%15cc([C@@H]%10C)c(c(C)c%15OCOc%14c(C)c%13OCOc%12c(C)c5O4)OCO6)C)C)CCCC)([O]=C(C4Oc5c(C)c6c%10cc5[C@H](C)c5cc%12[C@@H](c%13cc%14[C@H](c%15cc([C@@H]%10C)c(c(C)c%15OCOc%14c(C)c%13OCOc%12c(C)c5O4)OCO6)C)C)O%11)CCCC)([O]73)([O]=C(C3Oc4c(C)c5OCOc6c(C)c7OCOc%10c(C)c%11c%12cc%10[C@H](c7cc6[C@@H](c5cc4[C@H](C)c4cc([C@@H]%12C)c(c(C)c4O3)OCO%11)C)C)O9)CCCC)(OC(=[O]8)C3Oc4c(C)c5c6cc4[C@H](C)c4cc7[C@@H](c8cc9[C@H](c%10cc([C@@H]6C)c(c(C)c%10OCOc9c(C)c8OCOc7c(C)c4O3)OCO5)C)C)CCCC)(O1)CCCC)O2)C)C)C.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1
Title of publication	Molecular Dumbbell, Sandwich, and Paddle-Wheel Assembled with Methylresorcin[4]arene Cavitands and Organooxotin Clusters
Authors of publication	Dong, Yun-Bo; Shi, Hua-Yu; Yang, Jin; Liu, Ying-Ying; Ma, Jian-Fang
Journal of publication	Crystal Growth & Design
Year of publication	2015
Journal volume	15
Journal issue	3
Pages of publication	1546
a	21.6371 ± 0.001 Å
b	26.1838 ± 0.0014 Å
c	26.204 ± 0.002 Å
α	112.705 ± 0.007°
β	106.067 ± 0.007°
γ	105.892 ± 0.005°
Cell volume	11885.2 ± 1.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.3519
Residual factor for significantly intense reflections	0.1147
Weighted residual factors for significantly intense reflections	0.2104
Weighted residual factors for all reflections included in the refinement	0.3058
Goodness-of-fit parameter for all reflections included in the refinement	0.971
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
231222 (current)	2019-11-22	cif/ Adding structures of 4516282, 4516283, 4516284, 4516285 via cif-deposit CGI script.	4516285.cif