Crystallography Open Database

Information card for entry 4506043

Preview

Coordinates	4506043.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H46 Cd N4 O10
Calculated formula	C42 H46 Cd N4 O10
SMILES	[Cd]([n]1ccccc1)([n]1ccccc1)(OC(=O)[C@H]1CC[C@H](CN2C(=O)c3ccccc3C2=O)CC1)(OC(=O)[C@H]1CC[C@H](CN2C(=O)c3ccccc3C2=O)CC1)([OH2])[OH2]
Title of publication	Metal(II) Complexes Derived from Conformation Flexible Cyclic Imide Tethered Carboxylic Acids: Syntheses, Supramolecular Structures, and Molecular Properties
Authors of publication	Singh, Devendra; Baruah, Jubaraj B.
Journal of publication	Crystal Growth & Design
Year of publication	2012
Journal volume	12
Journal issue	4
Pages of publication	2109
a	5.5386 ± 0.0002 Å
b	13.1183 ± 0.0004 Å
c	15.2664 ± 0.0005 Å
α	112.863 ± 0.002°
β	94.311 ± 0.002°
γ	100.602 ± 0.002°
Cell volume	991.36 ± 0.06 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0296
Residual factor for significantly intense reflections	0.0293
Weighted residual factors for significantly intense reflections	0.0762
Weighted residual factors for all reflections included in the refinement	0.0766
Goodness-of-fit parameter for all reflections included in the refinement	1.111
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
179596 (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 4/50/60.	4506043.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4506043.cif
57484	2012-05-18	cif/ Adding structures of 4506043 via cif-deposit CGI script.	4506043.cif