Crystallography Open Database

Information card for entry 7000369

Preview

Coordinates	7000369.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H13 N O6 S W
Calculated formula	C17 H13 N O6 S W
SMILES	[W](=C(OCC)c1sc(cc1)c1n(ccc1)C)(C#[O])(C#[O])(C#[O])(C#[O])C#[O]
Title of publication	Synthesis and reactivity of metal carbene complexes with heterobiaryl spacer substituents
Authors of publication	Lotz, Simon; Crause, Chantelle; Olivier, Andrew J.; Liles, David C.; Görls, Helmar; Landman, Marilé; Bezuidenhout, Daniela I.
Journal of publication	Dalton Transactions
Year of publication	2009
Journal issue	4
Pages of publication	697
a	7.4036 ± 0.0002 Å
b	12.8191 ± 0.0003 Å
c	19.3686 ± 0.0005 Å
α	90°
β	96.655 ± 0.002°
γ	90°
Cell volume	1825.84 ± 0.08 Å³
Cell temperature	183 ± 2 K
Ambient diffraction temperature	183 ± 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	0.0385
Residual factor for significantly intense reflections	0.0268
Weighted residual factors for significantly intense reflections	0.055
Weighted residual factors for all reflections included in the refinement	0.059
Goodness-of-fit parameter for all reflections included in the refinement	0.959
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7000369.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7000369.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7000369.cif
1143	2010-05-03	cif/7/ Adding CIFs from Dalton-Trans-2009/ deposition.	7000369.cif