Crystallography Open Database

Information card for entry 7059039

Preview

Coordinates	7059039.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H31 N5 O3 S
Calculated formula	C39 H31 N5 O3 S
Title of publication	Dicarbohydrazide based chemosensors for copper and cyanide ions via a displacement approach
Authors of publication	Yadav, Neetu; Singh, Ashok Kumar
Journal of publication	New Journal of Chemistry
Year of publication	2018
Journal volume	42
Journal issue	8
Pages of publication	6023
a	10.0344 ± 0.0004 Å
b	8.1177 ± 0.0003 Å
c	20.1951 ± 0.0008 Å
α	90°
β	97.782 ± 0.002°
γ	90°
Cell volume	1629.87 ± 0.11 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1766
Residual factor for significantly intense reflections	0.0603
Weighted residual factors for significantly intense reflections	0.1319
Weighted residual factors for all reflections included in the refinement	0.1592
Goodness-of-fit parameter for all reflections included in the refinement	0.794
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
288219 (current)	2023-12-11	cif/ Removed several misspelt data names since the same space group information is already provided using proper data names.	7059039.cif
227887	2019-11-15	cif/ Adding structures of 7059039, 7059040 via cif-deposit CGI script.	7059039.cif