Crystallography Open Database

Information card for entry 1560537

Preview

Coordinates	1560537.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H59 B20
Calculated formula	C38 H59 B20
SMILES	[C]12345[C]678(C(=C9[C@H](C%101CCCCC%10)[C@H]1C%10([C]%11%12%13%14[C]%15%16%17(C(=C91)CCc1ccccc1)[BH]19%11[BH]%11%18%12[BH]%12%19%13[BH]%13%14%15[BH]%14%15%19[BH]%19%18%12[BH]%129%11[BH]9%161[BH]%17%13%14[BH]%15%19%129)CCCCC%10)CCc1ccccc1)[BH]192[BH]2%103[BH]3%114[BH]456[BH]56%11[BH]%11%103[BH]392[BH]271[BH]845[BH]6%1132.[C]12345[C]678(C(=C9[C@@H](C%101CCCCC%10)[C@@H]1C%10([C]%11%12%13%14[C]%15%16%17(C(=C91)CCc1ccccc1)[BH]19%11[BH]%11%18%12[BH]%12%19%13[BH]%13%14%15[BH]%14%15%19[BH]%19%18%12[BH]%129%11[BH]9%161[BH]%17%13%14[BH]%15%19%129)CCCCC%10)CCc1ccccc1)[BH]192[BH]2%103[BH]3%114[BH]456[BH]56%11[BH]%11%103[BH]392[BH]271[BH]845[BH]6%1132
Title of publication	Tandem [4 + 2]/[2 + 2] cycloaddition of o-carboryne with enynes: facile construction of carborane-fused tricyclics
Authors of publication	Zhang, Jie; Xie, Zuowei
Journal of publication	Chemical Science
Year of publication	2021
Journal volume	12
Journal issue	15
Pages of publication	5616 - 5620
a	11.6972 ± 0.0006 Å
b	13.3199 ± 0.0007 Å
c	15.5282 ± 0.0008 Å
α	75.8963 ± 0.0014°
β	79.1092 ± 0.0015°
γ	66.3809 ± 0.0014°
Cell volume	2138.51 ± 0.19 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0661
Residual factor for significantly intense reflections	0.0577
Weighted residual factors for significantly intense reflections	0.1624
Weighted residual factors for all reflections included in the refinement	0.174
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
265935 (current)	2021-06-05	cif/ Updating files of 1560527, 1560528, 1560529, 1560530, 1560531, 1560532, 1560533, 1560534, 1560535, 1560536, 1560537, 1560538, 1560539 Original log message: Adding full bibliography for 1560527--1560539.cif.	1560537.cif
262139	2021-02-23	cif/ Adding structures of 1560527, 1560528, 1560529, 1560530, 1560531, 1560532, 1560533, 1560534, 1560535, 1560536, 1560537, 1560538, 1560539 via cif-deposit CGI script.	1560537.cif