Crystallography Open Database

Information card for entry 7221556

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Structure parameters

Formula	C31 H32 N4 O2
Calculated formula	C31 H32 N4 O2
SMILES	Oc1c(C(=N\Cc2ncccc2)\C)cc(C)cc1Cc1cc(C)cc(c1O)/C(=N/Cc1ncccc1)C
Title of publication	Synthesis and Characterization of a Novel, Ditopic, Reversible and Highly Selective “Turn-On” Fluorescent Chemosensor for Al3+ Ion
Authors of publication	Singh, Akhilesh Kumar; Hossain, Sayed Muktar; Lakma, Avinash; Pradhan, Rabindra Nath; Chakraborty, Ayon; Biswas, Ashis
Journal of publication	RSC Adv.
Year of publication	2015
a	13.0342 ± 0.0016 Å
b	11.9408 ± 0.0015 Å
c	16.232 ± 0.002 Å
α	90°
β	96.921 ± 0.003°
γ	90°
Cell volume	2507.9 ± 0.5 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	4
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	0.085
Residual factor for significantly intense reflections	0.0546
Weighted residual factors for significantly intense reflections	0.1418
Weighted residual factors for all reflections included in the refinement	0.1574
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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.	7221556.cif
176428	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	7221556.cif
152077	2015-07-15	cif/ Adding structures of 7221556 via cif-deposit CGI script.	7221556.cif