Crystallography Open Database

Information card for entry 1548698

Preview

Coordinates	1548698.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C5 H16 B10 O2
Calculated formula	C5 H16 B10 O2
SMILES	O([C]1234[CH]567[BH]891[BH]1%102[BH]2%113[BH]345[BH]45%11[BH]%11%102[BH]291[BH]168[BH]734[BH]5%1121)CC(=O)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	6.955 ± 0.0009 Å
b	10.8072 ± 0.0014 Å
c	16.754 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1259.3 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1086
Residual factor for significantly intense reflections	0.083
Weighted residual factors for significantly intense reflections	0.2047
Weighted residual factors for all reflections included in the refinement	0.2314
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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.	1548698.cif
205290	2018-01-17	cif/ Adding structures of 1548696, 1548697, 1548698, 1548699, 1548700, 1548701 via cif-deposit CGI script.	1548698.cif