Crystallography Open Database

Information card for entry 1558507

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Structure parameters

Formula	C24 H26 Cl N7 O
Calculated formula	C24 H26 Cl N7 O
SMILES	[Cl-].N(/[NH+]=C(N/N=C/c1ccccc1)N/N=C/c1ccccc1)=C\c1ccccc1.O.N#CC
Title of publication	Multifunctional ionic porous frameworks for CO2 conversion and combating microbes
Authors of publication	Hussain, MD. Waseem; Bhardwaj, Vipin; Giri, Arkaprabha; Chande, Ajit; Patra, Abhijit
Journal of publication	Chemical Science
Year of publication	2020
Journal volume	11
Journal issue	30
Pages of publication	7910 - 7920
a	8.6917 ± 0.0002 Å
b	15.6895 ± 0.0005 Å
c	17.8706 ± 0.0006 Å
α	90°
β	101.494 ± 0.002°
γ	90°
Cell volume	2388.11 ± 0.12 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
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	0.1177
Residual factor for significantly intense reflections	0.0677
Weighted residual factors for significantly intense reflections	0.1662
Weighted residual factors for all reflections included in the refinement	0.1939
Goodness-of-fit parameter for all reflections included in the refinement	1.069
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1558507.cif
257374	2020-10-06	cif/ Updating files of 1558507 Original log message: Adding full bibliography for 1558507.cif.	1558507.cif
256043	2020-09-06	cif/ Updating files of 1558507 Original log message: Adding full bibliography for 1558507.cif.	1558507.cif
254039	2020-07-07	cif/ Adding structures of 1558507 via cif-deposit CGI script.	1558507.cif