Crystallography Open Database

Information card for entry 4113431

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Coordinates	4113431.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C102.5 H135 N6 Ni1.5 O13.5
Calculated formula	C102.5 H122.5 N6 Ni1.5 O13.5
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	20.795 ± 0.0017 Å
b	25.6061 ± 0.0018 Å
c	43.291 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	23052 ± 3 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	5
Space group number	20
Hermann-Mauguin space group symbol	C 2 2 21
Hall space group symbol	C 2c 2
Residual factor for all reflections	0.1943
Residual factor for significantly intense reflections	0.0946
Weighted residual factors for significantly intense reflections	0.2254
Weighted residual factors for all reflections included in the refinement	0.2545
Goodness-of-fit parameter for all reflections included in the refinement	1.123
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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