Crystallography Open Database

Information card for entry 7062770

Preview

Coordinates	7062770.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H15 N5 O
Calculated formula	C21 H15 N5 O
SMILES	O=C(Nc1cc(ccc1)C#N)Nc1c(c2[nH]c3c(n2)cccc3)cccc1
Title of publication	Terminal substituent-induced differential aggregation and sensing properties: A case study of neutral benzimidazole-based urea receptors
Authors of publication	Moral, Rubi; Pegu, Oiyao Appun; Das, Gopal
Journal of publication	New Journal of Chemistry
Year of publication	2023
Journal volume	47
Journal issue	42
Pages of publication	19625 - 19632
a	16.878 ± 0.009 Å
b	24.478 ± 0.013 Å
c	8.566 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	3539 ± 3 Å³
Cell temperature	297 ± 2 K
Ambient diffraction temperature	297 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1013
Residual factor for significantly intense reflections	0.0809
Weighted residual factors for significantly intense reflections	0.2004
Weighted residual factors for all reflections included in the refinement	0.2132
Goodness-of-fit parameter for all reflections included in the refinement	1.074
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
287382 (current)	2023-11-06	cif/ Updating files of 7062769, 7062770, 7062771 Original log message: Adding full bibliography for 7062769--7062771.cif.	7062770.cif
286631	2023-10-03	cif/ Adding structures of 7062769, 7062770, 7062771 via cif-deposit CGI script.	7062770.cif