Crystallography Open Database

Information card for entry 1520426

1520425 << 1520426 >> 1520427

Preview

Coordinates	1520426.cif

Structure parameters

Formula	C20 H17 Fe N O
Calculated formula	C20 H17 Fe N O
SMILES	CN1c2ccccc2/C(=C\[c]23[cH]4[cH]5[cH]6[cH]2[Fe]27893456[cH]3[cH]2[cH]7[cH]8[cH]93)C1=O
Title of publication	C20H17FeNO
Authors of publication	Spencer, John; Patel, Hiren; Callear, Samantha K.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2009
Pages of publication	648
a	17.4825 ± 0.0005 Å
b	7.342 ± 0.0002 Å
c	23.1152 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	2966.99 ± 0.15 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1399
Residual factor for significantly intense reflections	0.0871
Weighted residual factors for significantly intense reflections	0.1426
Weighted residual factors for all reflections included in the refinement	0.1661
Goodness-of-fit parameter for all reflections included in the refinement	1.153
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.	1520426.cif
138920	2015-06-08	cif/ Adding structures of 1520426 via cif-deposit CGI script.	1520426.cif