Crystallography Open Database

Information card for entry 1520334

1520333 << 1520334 >> 1520335

Preview

Coordinates	1520334.cif

Structure parameters

Formula	C36 H81 N3 O12 P3 Pr
Calculated formula	C36 H81 N3 O12 P3 Pr
SMILES	[Pr]123([O]=P(CC(C)C)(CC(C)C)CC(C)C)([O]=P(CC(C)C)(CC(C)C)CC(C)C)([O]=P(CC(C)C)(CC(C)C)CC(C)C)(ON(=[O]2)=O)([O]=N(=O)O3)[O]=N(=O)O1
Title of publication	C36H81N3O12P3Pr
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	1240
a	14.3481 ± 0.0009 Å
b	14.4845 ± 0.0009 Å
c	23.9651 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	4980.5 ± 0.5 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	0.0789
Residual factor for significantly intense reflections	0.0781
Weighted residual factors for significantly intense reflections	0.1908
Weighted residual factors for all reflections included in the refinement	0.1911
Goodness-of-fit parameter for all reflections included in the refinement	1.28
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
176428 (current)	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.	1520334.cif
138329	2015-06-05	cif/ Adding structures of 1520334 via cif-deposit CGI script.	1520334.cif