Crystallography Open Database

Information card for entry 7216465

Preview

Coordinates	7216465.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H8 N4 O2 S Zn
Calculated formula	C12 H8 N4 O2 S Zn
Title of publication	DPDS‒DPS in situ transformation at room temperature via a 1,2-nucleophilic addition mechanism
Authors of publication	De la Pinta, Noelia; Caballero, Ana B.; Madariaga, Gotzon; Ezpeleta, José M.; Rodriguez-Dieguez, Antonio; Salas, Juan M.; Cortés, Roberto
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	36
Pages of publication	8322
a	14.545 ± 0.003 Å
b	14.834 ± 0.003 Å
c	12.805 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	2762.8 ± 1.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P c a b
Hall space group symbol	-P 2bc 2ac
Residual factor for all reflections	0.1409
Residual factor for significantly intense reflections	0.029
Weighted residual factors for all reflections included in the refinement	0.0613
Goodness-of-fit parameter for all reflections included in the refinement	0.801
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180495 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/64.	7216465.cif
123408	2014-09-08	cif/ Updating files of 7216463, 7216464, 7216465, 7216466 Original log message: Adding full bibliography for 7216463--7216466.cif.	7216465.cif
116137	2014-06-07	cif/ Adding structures of 7216463, 7216464, 7216465, 7216466 via cif-deposit CGI script.	7216465.cif