Crystallography Open Database

Information card for entry 7060970

Preview

Coordinates	7060970.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H15 N3 O4 Zn
Calculated formula	C20 H15 N3 O4 Zn
Title of publication	Conformational isomerism involving the carboxylate groups of a linker in metal organic frameworks and its distinctive influence on the detection of ketones
Authors of publication	Kumar, Sandeep; Bhambri, Himanshi; Mandal, Sanjay K.
Journal of publication	New Journal of Chemistry
Year of publication	2021
Journal volume	45
Journal issue	43
Pages of publication	20219 - 20226
a	8.576 ± 0.003 Å
b	17.76 ± 0.006 Å
c	15.79 ± 0.006 Å
α	90°
β	93.828 ± 0.007°
γ	90°
Cell volume	2399.6 ± 1.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1502
Residual factor for significantly intense reflections	0.0649
Weighted residual factors for significantly intense reflections	0.1469
Weighted residual factors for all reflections included in the refinement	0.1848
Goodness-of-fit parameter for all reflections included in the refinement	0.93
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
271192 (current)	2021-12-07	cif/ Updating files of 7060970 Original log message: Adding full bibliography for 7060970.cif.	7060970.cif
269312	2021-09-26	cif/ Adding structures of 7060970 via cif-deposit CGI script.	7060970.cif