Crystallography Open Database

Information card for entry 4115299

Preview

Coordinates	4115299.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C70 H71 Cl2 Fe N7 O5
Calculated formula	C70 H71 Cl2 Fe N7 O5
Title of publication	Nitrosyliron(III) Porphyrinates: Porphyrin Core Conformation and FeNO Geometry. Any Correlation?
Authors of publication	Mary K. Ellison; Charles E. Schulz; W. Robert Scheidt
Journal of publication	Journal of the American Chemical Society
Year of publication	2002
Journal volume	124
Pages of publication	13833 - 13841
a	12.9829 ± 0.0006 Å
b	36.305 ± 0.002 Å
c	14.0126 ± 0.0006 Å
α	90°
β	108.087 ± 0.001°
γ	90°
Cell volume	6278.4 ± 0.5 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0864
Residual factor for significantly intense reflections	0.0659
Weighted residual factors for all reflections	0.1891
Weighted residual factors for significantly intense reflections	0.1728
Goodness-of-fit parameter for all reflections	1.026
Goodness-of-fit parameter for significantly intense reflections	1.084
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4115299.html