Crystallography Open Database

Information card for entry 7226390

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Structure parameters

Formula	C46 H33 N3
Calculated formula	C46 H33 N3
SMILES	n1c(c2ccccc2)c(nc(c1c1ccc(cc1)c1ccc(N(c2ccccc2)c2ccccc2)cc1)c1ccccc1)c1ccccc1
Title of publication	An optical fibre sensor for remotely detecting water traces in organic solvents
Authors of publication	Han, Mengke; Chen, Ming; Ebendorff-Heidepriem, Heike; fang, cheng; Qin, Anjun; Zhang, Hu; Tang, Ben Zhong; Tang, Youhong; Ruan, Yinlan
Journal of publication	RSC Adv.
Year of publication	2016
a	10.093 ± 0.0007 Å
b	10.8435 ± 0.0006 Å
c	16.7973 ± 0.001 Å
α	84.075 ± 0.005°
β	86.526 ± 0.005°
γ	67.905 ± 0.006°
Cell volume	1693.8 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293.15 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0954
Residual factor for significantly intense reflections	0.0535
Weighted residual factors for significantly intense reflections	0.1193
Weighted residual factors for all reflections included in the refinement	0.1496
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7226390.cif
186063	2016-08-27	cif/ Adding structures of 7226390 via cif-deposit CGI script.	7226390.cif