Crystallography Open Database

Information card for entry 1548699

Preview

Coordinates	1548699.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H17 B10 N
Calculated formula	C6 H17 B10 N
SMILES	N1([C]2345[C]678(C(=C1)C)[BH]192[BH]2%106[BH]6%117[BH]738[BH]38%11[BH]%11%106[BH]692[BH]241[BH]573[BH]8%1162)C
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	11.9424 ± 0.0013 Å
b	8.5259 ± 0.0008 Å
c	13.3359 ± 0.0012 Å
α	90°
β	108.729 ± 0.006°
γ	90°
Cell volume	1286 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1208
Residual factor for significantly intense reflections	0.0768
Weighted residual factors for significantly intense reflections	0.2184
Weighted residual factors for all reflections included in the refinement	0.2534
Goodness-of-fit parameter for all reflections included in the refinement	1.065
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.	1548699.cif
205290	2018-01-17	cif/ Adding structures of 1548696, 1548697, 1548698, 1548699, 1548700, 1548701 via cif-deposit CGI script.	1548699.cif