Crystallography Open Database

Information card for entry 7217734

Preview

Coordinates	7217734.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H22 Cl2 N4 O4 Pd
Calculated formula	C16 H18 Cl2 N4 O4 Pd
SMILES	c1c(c2c(c(c1)O)n1c(C)cc(C)[n]1[Pd](Cl)([n]1c(cc(C)n21)C)Cl)O.O.O
Title of publication	A hydroquinone based palladium catalyst for room temperature nitro reduction in water
Authors of publication	Kumar, Alok; Purkait, Kallol; Dey, Suman Kr.; Sarkar, Amrita; Mukherjee, Arindam
Journal of publication	RSC Advances
Year of publication	2014
Journal volume	4
Journal issue	66
Pages of publication	35233
a	16.3889 ± 0.001 Å
b	8.8163 ± 0.0003 Å
c	14.1318 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	2041.9 ± 0.15 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	36
Hermann-Mauguin space group symbol	C m c 21
Hall space group symbol	C 2c -2
Residual factor for all reflections	0.0386
Residual factor for significantly intense reflections	0.0342
Weighted residual factors for significantly intense reflections	0.0752
Weighted residual factors for all reflections included in the refinement	0.0798
Goodness-of-fit parameter for all reflections included in the refinement	1.072
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
180508 (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 7/21/77.	7217734.cif
121936	2014-08-14	cif/ Adding structures of 7217734 via cif-deposit CGI script.	7217734.cif