Crystallography Open Database

Information card for entry 1519113

1519112 << 1519113 >> 1519114

Preview

Coordinates	1519113.cif

Structure parameters

Formula	C11 H30 B12 N
Calculated formula	C11 H30 B12 N
SMILES	[N+](Cc1ccccc1)(C)(C)C.[BH]1234[BH]567[BH]891[BH]1%10%11[BH]%12%13%14[B]%15%16%17([BH]%185([BH]36%16[BH]2%12%15[BH]481%13)[BH]%10%14%17[BH]79%11%18)C
Title of publication	90MH25 - C11H26NB11F
Authors of publication	Morris, John N.; Harman, Mary; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	1991
Pages of publication	1028
a	12.031 ± 0.001 Å
b	12.11 ± 0.002 Å
c	13.98 ± 0.003 Å
α	90.51 ± 0.01°
β	110.79 ± 0.02°
γ	91.04 ± 0.01°
Cell volume	1903.6 ± 0.6 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	0.1475
Residual factor for significantly intense reflections	0.1185
Weighted residual factors for significantly intense reflections	0.3196
Weighted residual factors for all reflections included in the refinement	0.3484
Goodness-of-fit parameter for all reflections included in the refinement	0.939
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1519113.cif
135415	2015-04-29	cif/ Adding structures of 1519113 via cif-deposit CGI script.	1519113.cif