Crystallography Open Database

Information card for entry 1571370

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Coordinates	1571370.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H11 N O5
Calculated formula	C14 H11 N O5
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	4.00906 ± 0.00004 Å
b	11.18764 ± 0.0001 Å
c	28.593 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	1282.45 ± 0.019 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.0402
Residual factor for significantly intense reflections	0.0387
Weighted residual factors for significantly intense reflections	0.1019
Weighted residual factors for all reflections included in the refinement	0.1035
Goodness-of-fit parameter for all reflections included in the refinement	1.1213
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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