Crystallography Open Database

Information card for entry 1519530

1519529 << 1519530 >> 1519531

Preview

Coordinates	1519530.cif
External links	PubChem

Structure parameters

Formula	C38 H40 O4
Calculated formula	C38 H40 O4
SMILES	C1(c2ccccc2C(c2ccccc12)(C#Cc1ccccc1)O)(C#Cc1ccccc1)O.C(C)OCC.C(C)OCC
Title of publication	C38H40O4
Authors of publication	Butler, Ian. R.; Horton, Peter N.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2003
Pages of publication	1008
a	35.283 ± 0.005 Å
b	8.364 ± 0.001 Å
c	10.721 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	3163.8 ± 0.8 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	3
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0634
Residual factor for significantly intense reflections	0.054
Weighted residual factors for significantly intense reflections	0.1352
Weighted residual factors for all reflections included in the refinement	0.1429
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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.	1519530.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.	1519530.cif
136114	2015-05-12	cif/ Adding structures of 1519530 via cif-deposit CGI script.	1519530.cif