Crystallography Open Database

Information card for entry 1546112

Preview

Coordinates	1546112.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H24 N4 O2
Calculated formula	C27 H15.5 N4 O2
SMILES	Oc1c(C2n3c(nc4ccccc34)c3ccccc3N2)c2ccccc2cc1.O=CN(C)C
Title of publication	A benzimidazole-based chemodosimeter for the fluorometric detection of Zn and Cu via 1,5 proton shifts and C‒N bond cleavage
Authors of publication	Basu Roy, Sohini; Prodhan, Chandraday; Chaudhuri, Keya; Rajak, Kajal Krishna
Journal of publication	Photochem. Photobiol. Sci.
Year of publication	2017
a	33.1101 ± 0.0012 Å
b	8.5492 ± 0.0003 Å
c	16.653 ± 0.0006 Å
α	90°
β	99.906 ± 0.003°
γ	90°
Cell volume	4643.6 ± 0.3 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.1065
Residual factor for significantly intense reflections	0.0895
Weighted residual factors for significantly intense reflections	0.2428
Weighted residual factors for all reflections included in the refinement	0.2664
Goodness-of-fit parameter for all reflections included in the refinement	1.065
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
214153 (current)	2019-03-18	cif/1 Fixing Z values and formulae	1546112.cif
196971	2017-05-25	cif/ Adding structures of 1546112 via cif-deposit CGI script.	1546112.cif