Crystallography Open Database

Information card for entry 7245684

Preview

Coordinates	7245684.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H17 Cl N2 O3
Calculated formula	C18 H17 Cl N2 O3
SMILES	Clc1c(cccc1)C(=O)O.N1(c2ccccc2)N(C(=CC1=O)C)C
Title of publication	Crystal Engineering of co-crystal of antipyrine and 2-chlorobenzoic acid: relative energetic contributions based on multipolar refinement
Authors of publication	Bilal, Aqsa; Mehmood, Arshad; Noureen, Sajida; Lecomte, Claude; Ahmed, Maqsood
Journal of publication	CrystEngComm
Year of publication	2022
a	12.4003 ± 0.0003 Å
b	7.1632 ± 0.0001 Å
c	18.4777 ± 0.0004 Å
α	90°
β	92.675 ± 0.0001°
γ	90°
Cell volume	1639.51 ± 0.06 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 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	0.0431
Residual factor for significantly intense reflections	0.0431
Weighted residual factors for significantly intense reflections	0.0312
Weighted residual factors for all reflections included in the refinement	0.0312
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
288248 (current)	2023-12-12	cif/ Removed the misspelt '_symmetry_space_group_name_h-m_alt' data name since the same space group information is already provided using proper data names.	7245684.cif
278615	2022-10-18	cif/ Adding structures of 7245684, 7245685 via cif-deposit CGI script.	7245684.cif