Crystallography Open Database

Information card for entry 4340185

Preview

Coordinates	4340185.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C66 H67 N13 Ni O5
Calculated formula	C66 H67 N13 Ni O5
Title of publication	O2 and CO binding to tetraaza-tripodal-capped iron(II) porphyrins.
Authors of publication	Ruzié, Christian; Even, Pascale; Ricard, David; Roisnel, Thierry; Boitrel, Bernard
Journal of publication	Inorganic chemistry
Year of publication	2006
Journal volume	45
Journal issue	3
Pages of publication	1338 - 1348
a	13.294 ± 0.005 Å
b	16.504 ± 0.005 Å
c	27.108 ± 0.005 Å
α	90°
β	100.513 ± 0.005°
γ	90°
Cell volume	5848 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1467
Residual factor for significantly intense reflections	0.0646
Weighted residual factors for significantly intense reflections	0.1496
Weighted residual factors for all reflections included in the refinement	0.182
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation probe	x-ray
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
179504 (current)	2016-03-23	cif/4/34/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/34/01.	4340185.cif
118663	2014-06-30	cif/ Adding structures of 4340185 via cif-deposit CGI script.	4340185.cif