Crystallography Open Database

Information card for entry 4113433

Preview

Coordinates	4113433.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C61.25 H77.5 N4 Ni O9.5
Calculated formula	C61.25 H72 N4 Ni O9.5
Title of publication	Origin of the Red Shifts in the Optical Absorption Bands of Nonplanar Tetraalkylporphyrins
Authors of publication	Raid E. Haddad; Stéphanie Gazeau; Jacques Pécaut; Jean-Claude Marchon; Craig J. Medforth; John A. Shelnutt
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	1253 - 1268
a	12.8373 ± 0.0005 Å
b	23.787 ± 0.0009 Å
c	39.5612 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	12080.4 ± 0.8 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1132
Residual factor for significantly intense reflections	0.0625
Weighted residual factors for significantly intense reflections	0.1671
Weighted residual factors for all reflections included in the refinement	0.1866
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4113433.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113433.cif
66666	2012-09-12	cif/ Adding structures of 4113433 via cif-deposit CGI script.	4113433.cif