Crystallography Open Database

Information card for entry 7062771

Preview

Coordinates	7062771.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H55 N5 O5 S
Calculated formula	C40 H55 N5 O5 S
SMILES	S(=O)(=O)([O-])O.[nH]1c(nc2c1cccc2)c1ccccc1NC(=O)Nc1c2ccccc2ccc1.[N+](CCCC)(CCCC)(CCCC)CCCC
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	18.198 ± 0.0014 Å
b	11.6386 ± 0.0009 Å
c	18.3823 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	3893.4 ± 0.5 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	5
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0966
Residual factor for significantly intense reflections	0.0628
Weighted residual factors for significantly intense reflections	0.1588
Weighted residual factors for all reflections included in the refinement	0.1875
Goodness-of-fit parameter for all reflections included in the refinement	1.165
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.	7062771.cif
286631	2023-10-03	cif/ Adding structures of 7062769, 7062770, 7062771 via cif-deposit CGI script.	7062771.cif