Crystallography Open Database

Information card for entry 4113432

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Coordinates	4113432.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60.5 H74.75 N4.25 Ni O9
Calculated formula	C60.5 H68.25 N4.25 Ni O9
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	16.8288 ± 0.0008 Å
b	19.5869 ± 0.0009 Å
c	20.0979 ± 0.0009 Å
α	90°
β	110.327 ± 0.001°
γ	90°
Cell volume	6212.2 ± 0.5 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0954
Residual factor for significantly intense reflections	0.0637
Weighted residual factors for significantly intense reflections	0.1649
Weighted residual factors for all reflections included in the refinement	0.1772
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	Yes
Has F_obs	No

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