Crystallography Open Database

Information card for entry 7158269

Preview

Coordinates	7158269.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H14 N4
Calculated formula	C10 H14 N4
SMILES	[nH]1nc(cc1)CCCCc1[nH]ncc1
Title of publication	Selective binding of anions by rigidified nanojars: sulfate <i>vs.</i> carbonate.
Authors of publication	Al Isawi, Wisam A.; Salome, Austin Z.; Ahmed, Basil M.; Zeller, Matthias; Mezei, Gellert
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	35
Pages of publication	7641 - 7654
a	7.5321 ± 0.0003 Å
b	8.0983 ± 0.0003 Å
c	9.2836 ± 0.0004 Å
α	71.4315 ± 0.0018°
β	73.3773 ± 0.0017°
γ	66.8118 ± 0.0019°
Cell volume	484.97 ± 0.03 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 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	0.0492
Residual factor for significantly intense reflections	0.0459
Weighted residual factors for significantly intense reflections	0.1321
Weighted residual factors for all reflections included in the refinement	0.1352
Goodness-of-fit parameter for all reflections included in the refinement	1.126
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
269787 (current)	2021-10-06	cif/ Updating files of 7158269, 7158270, 7158271 Original log message: Adding full bibliography for 7158269--7158271.cif.	7158269.cif
268222	2021-08-26	cif/ Adding structures of 7158269, 7158270, 7158271 via cif-deposit CGI script.	7158269.cif