Crystallography Open Database

Information card for entry 1519115

1519114 << 1519115 >> 1519116

Preview

Coordinates	1519115.cif

Structure parameters

Formula	C37 H43 B12 Cl2 N P2
Calculated formula	C37 H43 B12 Cl2 N P2
SMILES	[Cl-].Cl[B]1234[B]567(Cl)[BH]89%10[BH]%11%125[BH]5%139[B]9%14%10(C)[BH]168[BH]139[BH]3%13%14[BH]6%125[BH]27%11[BH]4136.P(=N[P+](c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	91MH29 - C41H50NP2SB11
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	1031
a	11.032 ± 0.002 Å
b	21.135 ± 0.004 Å
c	17.97 ± 0.003 Å
α	90°
β	101.05°
γ	90°
Cell volume	4112.2 ± 1.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1447
Residual factor for significantly intense reflections	0.1013
Weighted residual factors for significantly intense reflections	0.2747
Weighted residual factors for all reflections included in the refinement	0.3036
Goodness-of-fit parameter for all reflections included in the refinement	0.88
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.	1519115.cif
135417	2015-04-29	cif/ Adding structures of 1519115 via cif-deposit CGI script.	1519115.cif