Crystallography Open Database

Information card for entry 1520332

1520331 << 1520332 >> 1520333

Preview

Coordinates	1520332.cif
External links	PubChem

Structure parameters

Formula	C36 H81 N3 O12 P3 Sm
Calculated formula	C36 H81 N3 O12 P3 Sm
SMILES	[Sm]123(ON(=[O]1)=O)(ON(=O)=[O]2)([O]=P(CC(C)C)(CC(C)C)CC(C)C)([O]=P(CC(C)C)(CC(C)C)CC(C)C)(ON(=[O]3)=O)[O]=P(CC(C)C)(CC(C)C)CC(C)C
Title of publication	C36H81N3O12P3Sm
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	1238
a	15.247 ± 0.0005 Å
b	15.247 ± 0.0005 Å
c	43.4821 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	10108.3 ± 0.6 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	0.1415
Residual factor for significantly intense reflections	0.0823
Weighted residual factors for significantly intense reflections	0.1537
Weighted residual factors for all reflections included in the refinement	0.1777
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.	1520332.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.	1520332.cif
138327	2015-06-05	cif/ Adding structures of 1520332 via cif-deposit CGI script.	1520332.cif