Crystallography Open Database

Information card for entry 4301703

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Structure parameters

Formula	C12 H18 N2 O2
Calculated formula	C12 H18 N2 O2
SMILES	O=C1C=C([O-])C(NC(C)C)=CC1=[NH+]C(C)C
Title of publication	Synthesis of Bis(phosphinoferrocenyl) Copper Complexes from Zwitterionic Quinonoid Ligands and Their Structural and Redox Properties
Authors of publication	Pierre Braunstein; Denis Bubrin; Biprajit Sarkar
Journal of publication	Inorganic Chemistry
Year of publication	2009
Journal volume	48
Pages of publication	2534 - 2540
a	5.7087 ± 0.0008 Å
b	14.096 ± 0.002 Å
c	15.39 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1238.4 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0446
Residual factor for significantly intense reflections	0.0378
Weighted residual factors for significantly intense reflections	0.0968
Weighted residual factors for all reflections included in the refinement	0.099
Goodness-of-fit parameter for all reflections included in the refinement	0.995
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4301703.cif
179055	2016-03-22	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/17.	4301703.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4301703.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4301703.cif
1054	2010-03-28	cif/4/ Adding data extracted in Inorg-Chem-2009_01-10/ processing.	4301703.cif