Crystallography Open Database

Information card for entry 7152378

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Coordinates	7152378.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H34 Cl2 N4
Calculated formula	C46 H34 Cl2 N4
Title of publication	Regulation of NH-tautomerism in N-confused porphyrin by N-alkylation.
Authors of publication	Toganoh, Motoki; Yamamoto, Takaaki; Hihara, Takayoshi; Akimaru, Hisanori; Furuta, Hiroyuki
Journal of publication	Organic & biomolecular chemistry
Year of publication	2012
Journal volume	10
Journal issue	22
Pages of publication	4367 - 4374
a	10.881 ± 0.004 Å
b	12.396 ± 0.005 Å
c	14.261 ± 0.006 Å
α	84.614 ± 0.014°
β	73.106 ± 0.011°
γ	74.751 ± 0.013°
Cell volume	1775.4 ± 1.2 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0806
Residual factor for significantly intense reflections	0.0696
Weighted residual factors for significantly intense reflections	0.1837
Weighted residual factors for all reflections included in the refinement	0.1934
Goodness-of-fit parameter for all reflections included in the refinement	1.065
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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