Crystallography Open Database

Information card for entry 7117841

Preview

Coordinates	7117841.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C75.36 H59.36 Cl1.28 N3.36 O8
Calculated formula	C75.36 H59.36 Cl1.28 N3.36 O8
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	17.132 ± 0.003 Å
b	10.4771 ± 0.0016 Å
c	17.718 ± 0.003 Å
α	90°
β	113.969 ± 0.003°
γ	90°
Cell volume	2906 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1054
Residual factor for significantly intense reflections	0.0846
Weighted residual factors for significantly intense reflections	0.2333
Weighted residual factors for all reflections included in the refinement	0.2507
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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.	7117841.cif