Crystallography Open Database

Information card for entry 7006449

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Coordinates	7006449.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38.5 H50 Cl N5 O Os S
Calculated formula	C39 H51 Cl2 N5 O Os S
Title of publication	Fiber-optic infrared reflectance spectroelectrochemical studies of osmium and ruthenium nitrosyl porphyrins containing alkoxide and thiolate ligands.
Authors of publication	Carter, Shawn M.; Lee, Jonghyuk; Hixson, Christopher Adam; Powell, Douglas R.; Wheeler, Ralph A.; Shaw, Michael J.; Richter-Addo, George B
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2006
Journal issue	10
Pages of publication	1338 - 1346
a	8.2803 ± 0.001 Å
b	10.4219 ± 0.0013 Å
c	22.157 ± 0.003 Å
α	90°
β	91.823 ± 0.003°
γ	90°
Cell volume	1911.1 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0407
Residual factor for significantly intense reflections	0.037
Weighted residual factors for significantly intense reflections	0.0782
Weighted residual factors for all reflections included in the refinement	0.0798
Goodness-of-fit parameter for all reflections included in the refinement	1.097
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7006449.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7006449.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7006449.cif
1504	2010-09-08	cif/7/ Adding data extracted from RSC 2005 and 2006 year publications.	7006449.cif