Crystallography Open Database

Information card for entry 7056364

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Structure parameters

Formula	C28 H32 N4 O4
Calculated formula	C28 H32 N4 O4
SMILES	Oc1c(cc(cc1C(C)(C)C)C(C)(C)C)C1n2c3c([nH+]c2c2c(N1)cccc2)cccc3.O=N(=O)[O-]
Title of publication	A new turn-on benzimidazole based greenish-yellow fluorescent sensor for Zn2+ ion at biological pH applicable in cell imaging
Authors of publication	Chattopadhyay, Pabitra; Maji, Abhishek; Pal, Siddhartha; Lohar, Somenath; Mukhopadhyay, Subhra Kanti
Journal of publication	New J. Chem.
Year of publication	2017
Journal volume	41
Journal issue	15
Pages of publication	7583 - 7590
a	9.5043 ± 0.0011 Å
b	11.142 ± 0.0011 Å
c	12.986 ± 0.0014 Å
α	109.453 ± 0.007°
β	103.185 ± 0.009°
γ	92.637 ± 0.008°
Cell volume	1251.3 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1391
Residual factor for significantly intense reflections	0.0608
Weighted residual factors for significantly intense reflections	0.1507
Weighted residual factors for all reflections included in the refinement	0.2166
Goodness-of-fit parameter for all reflections included in the refinement	1
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
301851 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure.	7056364.cif
301442	2025-08-04	Updating journal pages, volumes and years from the data sent by Robert McMeeking. cod/ (saulius@pterodaktilis)	7056364.cif
198111	2017-06-23	cif/ Adding structures of 7056364 via cif-deposit CGI script.	7056364.cif