Crystallography Open Database

Information card for entry 1519598

1519597 << 1519598 >> 1519599

Preview

Coordinates	1519598.cif
External links	PubChem

Structure parameters

Formula	C19 H25 B
Calculated formula	C19 H25 B
SMILES	B(c1c(C)cc(C)cc1C)(c1c(cc(C)cc1C)C)C
Title of publication	C38H50B2
Authors of publication	Pelter, Andy; Coles, Simon J.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2004
Pages of publication	894
a	8.297 ± 0.0012 Å
b	7.898 ± 0.003 Å
c	24.122 ± 0.004 Å
α	90°
β	92.36 ± 0.02°
γ	90°
Cell volume	1579.4 ± 0.7 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	3
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	0.2552
Residual factor for significantly intense reflections	0.1406
Weighted residual factors for significantly intense reflections	0.1531
Weighted residual factors for all reflections included in the refinement	0.1918
Goodness-of-fit parameter for all reflections included in the refinement	1.076
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1519598.cif
194547	2017-03-27	cif/1 Fixing some wrong Z values and formulae	1519598.cif
176428	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1519598.cif
136206	2015-05-13	cif/ Adding structures of 1519598 via cif-deposit CGI script.	1519598.cif