Crystallography Open Database

Information card for entry 1515148

Preview

Coordinates	1515148.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49.9 H48.6 Cl0.2 N O3.9 S
Calculated formula	C49.9 H43 Cl0.2 N O3.9 S
Title of publication	An AIE-active hemicyanine fluorogen with stimuli-responsive red/blue emission: extending the pH sensing range by “switch + knob” effect
Authors of publication	Chen, Sijie; Liu, Jianzhao; Liu, Yang; Su, Huimin; Hong, Yuning; Jim, Cathy K. W.; Kwok, Ryan T. K.; Zhao, Na; Qin, Wei; Lam, Jacky W. Y.; Wong, Kam Sing; Tang, Ben Zhong
Journal of publication	Chemical Science
Year of publication	2012
Journal volume	3
Journal issue	6
Pages of publication	1804
a	20.1837 ± 0.0012 Å
b	9.1091 ± 0.0005 Å
c	23.0754 ± 0.0013 Å
α	90°
β	110.794 ± 0.007°
γ	90°
Cell volume	3966.2 ± 0.4 Å³
Cell temperature	173 ± 0.14 K
Ambient diffraction temperature	173 ± 0.14 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1464
Residual factor for significantly intense reflections	0.0721
Weighted residual factors for significantly intense reflections	0.1321
Weighted residual factors for all reflections included in the refinement	0.1651
Goodness-of-fit parameter for all reflections included in the refinement	1.007
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1515148.cif
110883	2014-04-20	cif/ Adding structures of 1515148 via cif-deposit CGI script.	1515148.cif