Crystallography Open Database

Information card for entry 7245903

Preview

Coordinates	7245903.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H12 Br Cl N2 O4
Calculated formula	C14 H12 Br Cl N2 O4
SMILES	Brc1n(nc(c1C(=O)OC)C(=O)OC)c1c(ccc(Cl)c1)C
Title of publication	Crystal structures of 5-bromo-1-arylpyrazoles and their halogen bonding features
Authors of publication	Popa, Marcel Mirel; Shova, Sergiu; Dascalu, Mihaela; Caira, Mino R.; Dumitrascu, Florea
Journal of publication	CrystEngComm
Year of publication	2023
Journal volume	25
Journal issue	1
Pages of publication	86 - 94
a	5.3058 ± 0.0005 Å
b	10.0452 ± 0.0009 Å
c	28.782 ± 0.002 Å
α	90°
β	91.144 ± 0.007°
γ	90°
Cell volume	1533.7 ± 0.2 Å³
Cell temperature	297.15 K
Ambient diffraction temperature	297.15 K
Number of distinct elements	6
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	0.1371
Residual factor for significantly intense reflections	0.0964
Weighted residual factors for significantly intense reflections	0.2016
Weighted residual factors for all reflections included in the refinement	0.2253
Goodness-of-fit parameter for all reflections included in the refinement	1.078
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
281409 (current)	2023-03-04	cif/ Updating files of 7245901, 7245902, 7245903, 7245904, 7245905, 7245906 Original log message: Adding full bibliography for 7245901--7245906.cif.	7245903.cif
279517	2022-11-24	cif/ Adding structures of 7245901, 7245902, 7245903, 7245904, 7245905, 7245906 via cif-deposit CGI script.	7245903.cif