Crystallography Open Database

Information card for entry 1548701

Preview

Coordinates	1548701.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H67 B10 Li O10
Calculated formula	C36 H67 B10 Li O10
SMILES	[Li]123456([O]7CC[O]1CC[O]2CC[O]3CC7)[O]1CC[O]4CC[O]5CC[O]6CC1.[C]12345[C]678([C-](C=C1C)c1ccccc1)[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.C1CCCO1.O1CCCC1
Title of publication	Synthesis, structure and aromaticity of carborane-fused carbo- and heterocycles.
Authors of publication	Chan, Tek Long; Xie, Zuowei
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	8
Pages of publication	2284 - 2289
a	11.9668 ± 0.0012 Å
b	12.4954 ± 0.0012 Å
c	14.9348 ± 0.0015 Å
α	87.27 ± 0.006°
β	75.356 ± 0.006°
γ	88.638 ± 0.006°
Cell volume	2158 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1902
Residual factor for significantly intense reflections	0.1105
Weighted residual factors for significantly intense reflections	0.2813
Weighted residual factors for all reflections included in the refinement	0.3299
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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
228678 (current)	2019-11-17	cif/ Updating files of 1548696, 1548697, 1548698, 1548699, 1548700, 1548701 Original log message: Adding full bibliography for 1548696--1548701.cif.	1548701.cif
205290	2018-01-17	cif/ Adding structures of 1548696, 1548697, 1548698, 1548699, 1548700, 1548701 via cif-deposit CGI script.	1548701.cif