Crystallography Open Database

Information card for entry 1520337

1520336 << 1520337 >> 1520338

Preview

Coordinates	1520337.cif
External links	PubChem

Structure parameters

Formula	C36 H81 Ho N3 O12 P3
Calculated formula	C36 H81 Ho N3 O12 P3
SMILES	[Ho]123([O]=P(CC(C)C)(CC(C)C)CC(C)C)(ON(=[O]1)=O)([O]=N(=O)O2)([O]=P(CC(C)C)(CC(C)C)CC(C)C)([O]=P(CC(C)C)(CC(C)C)CC(C)C)[O]=N(=O)O3
Title of publication	C36H81HoN3O12P3
Authors of publication	Platt, Andrew; Horton, Peter N.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2009
Pages of publication	1244
a	15.2959 ± 0.0006 Å
b	15.2959 ± 0.0006 Å
c	43.217 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	10111.2 ± 0.7 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	92
Hermann-Mauguin space group symbol	P 41 21 2
Hall space group symbol	P 4abw 2nw
Residual factor for all reflections	0.0857
Residual factor for significantly intense reflections	0.0588
Weighted residual factors for significantly intense reflections	0.1385
Weighted residual factors for all reflections included in the refinement	0.1538
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301777 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/52 Each referenced PubChem compound corresponds to the full crystal structure.	1520337.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.	1520337.cif
138332	2015-06-05	cif/ Adding structures of 1520337 via cif-deposit CGI script.	1520337.cif