Crystallography Open Database

Information card for entry 1514377

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Coordinates	1514377.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C110 H134 Cl13 N8 O6 P
Calculated formula	C109.992 H133.984 Cl12.992 N8 O6 P
Title of publication	Phosphorus(v) tetraazaporphyrins: porphyrinoids showing an exceptionally strong CT band between the Soret and Q bands
Authors of publication	Furuyama, Taniyuki; Yoshida, Takuya; Hashizume, Daisuke; Kobayashi, Nagao
Journal of publication	Chemical Science
Year of publication	2014
Journal volume	5
Journal issue	6
Pages of publication	2466
a	43.4252 ± 0.0018 Å
b	8.333 ± 0.0004 Å
c	36.214 ± 0.002 Å
α	90°
β	113.942 ± 0.0018°
γ	90°
Cell volume	11977 ± 1 Å³
Cell temperature	90 K
Ambient diffraction temperature	90 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1167
Residual factor for significantly intense reflections	0.0689
Weighted residual factors for significantly intense reflections	0.1951
Weighted residual factors for all reflections included in the refinement	0.2169
Goodness-of-fit parameter for all reflections included in the refinement	0.943
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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