Crystallography Open Database

Information card for entry 1520291

1520290 << 1520291 >> 1520292

Preview

Coordinates	1520291.cif

Structure parameters

Formula	C36 H81 Er N3 O12 P3
Calculated formula	C36 H81 Er N3 O12 P3
SMILES	[Er]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	C36H81ErN3O12P3
Authors of publication	Platt, Andrew; Horton, Peter N.; Hursthouse, Michael B.; Lamond, Steven J.
Journal of publication	Crystal Structure Report Archive
Year of publication	2009
Pages of publication	1243
a	15.3066 ± 0.0007 Å
b	15.3066 ± 0.0007 Å
c	43.17 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	10114.4 ± 1 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	0.1423
Residual factor for significantly intense reflections	0.0637
Weighted residual factors for significantly intense reflections	0.1138
Weighted residual factors for all reflections included in the refinement	0.137
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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.	1520291.cif
137973	2015-06-04	cif/ Adding structures of 1520291 via cif-deposit CGI script.	1520291.cif