Crystallography Open Database

Information card for entry 1571372

Preview

Coordinates	1571372.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H13 N O5
Calculated formula	C15 H13 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	6.9794 ± 0.0001 Å
b	7.6259 ± 0.0001 Å
c	12.3471 ± 0.0001 Å
α	93.144 ± 0.001°
β	97.362 ± 0.001°
γ	94.061 ± 0.001°
Cell volume	648.752 ± 0.014 Å³
Cell temperature	100.01 ± 0.12 K
Ambient diffraction temperature	100.01 ± 0.12 K
Number of distinct elements	4
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0346
Residual factor for significantly intense reflections	0.0345
Weighted residual factors for significantly intense reflections	0.0925
Weighted residual factors for all reflections included in the refinement	0.0927
Goodness-of-fit parameter for all reflections included in the refinement	0.99
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
290774 (current)	2024-04-04	cif/ Adding structures of 1571370, 1571371, 1571372, 1571373 via cif-deposit CGI script.	1571372.cif