Crystallography Open Database

Information card for entry 7117837

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Coordinates	7117837.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C76 H64 N4 O12
Calculated formula	C76 H64 N4 O12
Title of publication	Solvent-induced reversible solid-state colour change of an intramolecular charge-transfer complex
Authors of publication	Ping Li; Josef M. Maier; Jungwun Hwang; Mark D. Smith; Jeanette A. Krause; Brian T. Mullis; Sharon M. S. Strickland; Ken D. Shimizu
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	14809
a	10.3369 ± 0.0014 Å
b	17.108 ± 0.0018 Å
c	18.463 ± 0.002 Å
α	115.858 ± 0.003°
β	90.538 ± 0.004°
γ	92.053 ± 0.004°
Cell volume	2935.1 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0974
Residual factor for significantly intense reflections	0.0765
Weighted residual factors for significantly intense reflections	0.1916
Weighted residual factors for all reflections included in the refinement	0.2059
Goodness-of-fit parameter for all reflections included in the refinement	1.072
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
158281 (current)	2015-09-24	cif/ Adding structures of 7117835, 7117836, 7117837, 7117838, 7117839, 7117840, 7117841 via cif-deposit CGI script.	7117837.cif