Crystallography Open Database

Information card for entry 7241324

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Structure parameters

Formula	C13 H6 Br5 N O4
Calculated formula	C13 H6 Br5 N O4
Title of publication	Synergistic Effect of Various Intermolecular Interactions on Self-assembly and Optoelectronic Behaviour in Co-crystals/Salts of Tetrabromoterephthalic Acid: A Report on Their Structure, Theoretical Study and Hirshfeld Surface Analysis
Authors of publication	Singha, Soumen; Goswami, Somen; Dey, Sanjoy Kumar; Jana, Rajkumar; Ray, Partha Pratim; Saha, Indrajit; Rizzoli, Corrado; Bag, Partha Pratim; Kumar, Sanjay; SAHA, RAJAT
Journal of publication	CrystEngComm
Year of publication	2020
a	8.8412 ± 0.0019 Å
b	9.012 ± 0.002 Å
c	12.227 ± 0.003 Å
α	70.384 ± 0.003°
β	71.053 ± 0.003°
γ	77.807 ± 0.004°
Cell volume	862.2 ± 0.3 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0491
Residual factor for significantly intense reflections	0.0407
Weighted residual factors for significantly intense reflections	0.1123
Weighted residual factors for all reflections included in the refinement	0.1179
Goodness-of-fit parameter for all reflections included in the refinement	1.095
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
301870 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure.	7241324.cif
256843	2020-09-30	cif/ Adding structures of 7241324, 7241325, 7241326, 7241327 via cif-deposit CGI script.	7241324.cif