Crystallography Open Database

Information card for entry 4500519

Preview

Coordinates	4500519.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H8 Cd Cl N6 O6
Calculated formula	C8 H8 Cd Cl N6 O6
Title of publication	Superlative Scaffold of 1,2,4-Triazole Derivative of Glycine Steering Linear Chain to a Chiral Helicate
Authors of publication	Dirtu, Marinela M.; Neuhausen, Christine; Naik, Anil D.; Léonard, Alexandre; Robert, Francois; Marchand-Brynaert, Jacqueline; Su, Bao-Lian; Garcia, Yann
Journal of publication	Crystal Growth & Design
Year of publication	2011
Journal volume	11
Journal issue	4
Pages of publication	1375
a	12.164 ± 0.002 Å
b	7.6685 ± 0.0015 Å
c	15.945 ± 0.003 Å
α	90°
β	101.51 ± 0.03°
γ	90°
Cell volume	1457.4 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0548
Residual factor for significantly intense reflections	0.0436
Weighted residual factors for significantly intense reflections	0.1134
Weighted residual factors for all reflections included in the refinement	0.1187
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
179536 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/05.	4500519.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4500519.cif
34530	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4500519 via cif-deposit CGI script.	4500519.cif