Crystallography Open Database

Information card for entry 1519563

1519562 << 1519563 >> 1519564

Preview

Coordinates	1519563.cif

Structure parameters

Formula	C28 H27 Fe N O3
Calculated formula	C28 H27 Fe N O3
SMILES	[c]12([cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82)[C@@H]1[C@@H](C(=O)OCC)N([C@@H](c2ccccc2)O1)c1ccccc1.[c]12([cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82)[C@H]1[C@H](C(=O)OCC)N([C@H](c2ccccc2)O1)c1ccccc1
Title of publication	C28H27FeNO3
Authors of publication	Butler, Ian R.; Horton, Peter N.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2003
Pages of publication	914
a	10.5547 ± 0.0002 Å
b	10.8945 ± 0.0002 Å
c	10.9395 ± 0.0003 Å
α	73.673 ± 0.001°
β	78.429 ± 0.001°
γ	73.108 ± 0.001°
Cell volume	1145.38 ± 0.04 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0597
Residual factor for significantly intense reflections	0.0418
Weighted residual factors for significantly intense reflections	0.0834
Weighted residual factors for all reflections included in the refinement	0.0914
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
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.	1519563.cif
136169	2015-05-13	cif/ Adding structures of 1519563 via cif-deposit CGI script.	1519563.cif