Crystallography Open Database

Information card for entry 1520333

1520332 << 1520333 >> 1520334

Preview

Coordinates	1520333.cif
External links	PubChem

Structure parameters

Formula	C36 H81 N3 Nd O12 P3
Calculated formula	C36 H81 N3 Nd O12 P3
SMILES	[Nd]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	C36H81N3NdO12P3
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	1239
a	14.3298 ± 0.0005 Å
b	14.476 ± 0.0005 Å
c	23.9774 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	4973.8 ± 0.3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0798
Residual factor for significantly intense reflections	0.0789
Weighted residual factors for significantly intense reflections	0.1834
Weighted residual factors for all reflections included in the refinement	0.1839
Goodness-of-fit parameter for all reflections included in the refinement	1.1
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.	1520333.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.	1520333.cif
138328	2015-06-05	cif/ Adding structures of 1520333 via cif-deposit CGI script.	1520333.cif