Crystallography Open Database

Information card for entry 7107707

Preview

Coordinates	7107707.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H30 N4
Calculated formula	C28 H30 N4
SMILES	c12=Cc3nc(=C(c4ccc([nH]4)C=c4ccc(n4)C(=c(cc1)[nH]2)CCCC)CCCC)cc3
Title of publication	Structure-charge transport relationship of 5,15-Dialkylated porphyrins
Authors of publication	Li Zhou; Zong-Xiang Xu; Ye Zhou; Yan Feng; Xiang-Ge Zhou; Hai-Feng Xiang; V.A.L. Roy
Journal of publication	Chem.Commun.
Year of publication	2012
Journal volume	48
Pages of publication	5139
a	9.898 ± 0.0006 Å
b	9.3449 ± 0.0006 Å
c	12.9197 ± 0.0008 Å
α	90°
β	107.261 ± 0.004°
γ	90°
Cell volume	1141.2 ± 0.13 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
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	0.129
Residual factor for significantly intense reflections	0.0744
Weighted residual factors for significantly intense reflections	0.2107
Weighted residual factors for all reflections included in the refinement	0.2826
Goodness-of-fit parameter for all reflections included in the refinement	1
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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