Crystallography Open Database

Information card for entry 7245906

Preview

Coordinates	7245906.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H16 Br2 N2 O4
Calculated formula	C16 H16 Br2 N2 O4
SMILES	Brc1ccc(n2nc(c(c2Br)C(=O)OC)C(=O)OC)c(c1)C(C)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	14.0434 ± 0.0008 Å
b	12.0064 ± 0.0008 Å
c	21.0629 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	3551.4 ± 0.4 Å³
Cell temperature	250.05 ± 0.1 K
Ambient diffraction temperature	250.05 ± 0.1 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0891
Residual factor for significantly intense reflections	0.0483
Weighted residual factors for significantly intense reflections	0.0512
Weighted residual factors for all reflections included in the refinement	0.0596
Goodness-of-fit parameter for all reflections included in the refinement	1.019
Diffraction radiation probe	x-ray
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.	7245906.cif
279517	2022-11-24	cif/ Adding structures of 7245901, 7245902, 7245903, 7245904, 7245905, 7245906 via cif-deposit CGI script.	7245906.cif