Crystallography Open Database

Information card for entry 1571371

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Coordinates	1571371.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H10 Br0.1 N0.9 O4.8
Calculated formula	C14 H10 Br0.1 N0.9 O4.8
Title of publication	Crystal property engineering using molecular-supramolecular equivalence: mechanical property alteration in hydrogen bonded systems.
Authors of publication	Mondal, Saikat; Reddy, C. Malla; Saha, Subhankar
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	10
Pages of publication	3578 - 3587
a	4.0056 ± 0.0002 Å
b	11.2133 ± 0.0004 Å
c	28.6053 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	1284.84 ± 0.09 Å³
Cell temperature	288 ± 15 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0579
Residual factor for significantly intense reflections	0.0484
Weighted residual factors for significantly intense reflections	0.1301
Weighted residual factors for all reflections included in the refinement	0.1362
Goodness-of-fit parameter for all reflections included in the refinement	1.064
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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