Crystallography Open Database

Information card for entry 7118464

Preview

Coordinates	7118464.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	para nitro phenyl subp
Chemical name	tict1
Formula	C90 H72 B2 N8 O6
Calculated formula	C90 H72 B2 N8 O6
Title of publication	Intramolecular electron transfer reactions in meso-(4-nitrophenyl)-substituted subporphyrins.
Authors of publication	Copley, Graeme; Oh, Juwon; Yoshida, Kota; Shimizu, Daiki; Kim, Dongho; Osuka, Atsuhiro
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2016
Journal volume	52
Journal issue	7
Pages of publication	1424 - 1427
a	14.124 ± 0.003 Å
b	15.235 ± 0.004 Å
c	17.465 ± 0.003 Å
α	87.755 ± 0.016°
β	69.97 ± 0.012°
γ	89.95 ± 0.02°
Cell volume	3527.8 ± 1.4 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1453
Residual factor for significantly intense reflections	0.1084
Weighted residual factors for significantly intense reflections	0.267
Weighted residual factors for all reflections included in the refinement	0.2952
Goodness-of-fit parameter for all reflections included in the refinement	1.084
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
174476 (current)	2016-01-15	cif/ Adding structures of 7118464 via cif-deposit CGI script.	7118464.cif