Crystallography Open Database

Information card for entry 7247449

Preview

Coordinates	7247449.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H12 Cl2 N2 O
Calculated formula	C18 H12 Cl2 N2 O
SMILES	c1(c(cccc1Cl)Cl)O.c1ccc2ccc3cccnc3c2n1
Title of publication	Dichlorosubstitution as a steering tool in hydrogen bonded cocrystals: the nature of rigid and flexible coformers in crystal structures
Authors of publication	Dubey, Ritesh; Singh, Sandeep
Journal of publication	CrystEngComm
Year of publication	2023
Journal volume	25
Journal issue	40
Pages of publication	5697 - 5705
a	10.5269 ± 0.0011 Å
b	12.0193 ± 0.0012 Å
c	13.2546 ± 0.0014 Å
α	90°
β	113.08 ± 0.005°
γ	90°
Cell volume	1542.8 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0454
Residual factor for significantly intense reflections	0.0355
Weighted residual factors for significantly intense reflections	0.0803
Weighted residual factors for all reflections included in the refinement	0.0842
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
287350 (current)	2023-11-06	cif/ Updating files of 7247442, 7247443, 7247444, 7247445, 7247446, 7247447, 7247448, 7247449, 7247450, 7247451, 7247452, 7247453, 7247454 Original log message: Adding full bibliography for 7247442--7247454.cif.	7247449.cif
286595	2023-09-29	cif/ Adding structures of 7247442, 7247443, 7247444, 7247445, 7247446, 7247447, 7247448, 7247449, 7247450, 7247451, 7247452, 7247453, 7247454 via cif-deposit CGI script.	7247449.cif