Crystallography Open Database

Information card for entry 4025155

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Coordinates	4025155.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42.5 H34 Cl3 N2 O P S
Calculated formula	C42.5 H34 Cl3 N2 O P S
Title of publication	Synthesis and Reactions of Phosphaporphyrins: Reconstruction of π-Skeleton Triggered by Oxygenation of a Core Phosphorus Atom
Authors of publication	Takashi Nakabuchi; Makoto Nakashima; Shinya Fujishige; Haruyuki Nakano; Yoshihiro Matano; Hiroshi Imahori
Journal of publication	Journal of Organic Chemistry
Year of publication	2010
Journal volume	75
Pages of publication	375 - 389
a	9.4207 ± 0.0019 Å
b	13.29 ± 0.003 Å
c	16.037 ± 0.004 Å
α	73.315 ± 0.014°
β	68.206 ± 0.009°
γ	83.527 ± 0.013°
Cell volume	1785.8 ± 0.7 Å³
Cell temperature	143 ± 2 K
Ambient diffraction temperature	143 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1583
Residual factor for significantly intense reflections	0.0878
Weighted residual factors for significantly intense reflections	0.231
Weighted residual factors for all reflections included in the refinement	0.2804
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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