Crystallography Open Database

Information card for entry 7021931

7021930 << 7021931 >> 7021932

Preview

Coordinates	7021931.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H11 Cl N3 O3 Re
Calculated formula	C17 H11 Cl N3 O3 Re
SMILES	[Re]1(C#[O])(C#[O])(C#[O])(Cl)=C2N(C=CN2c2[n]1cccc2)c1ccccc1
Title of publication	The photochemistry of rhenium(i) tricarbonyl N-heterocyclic carbene complexes.
Authors of publication	Vaughan, Jamila G.; Reid, Brodie L.; Ramchandani, Sushil; Wright, Phillip J.; Muzzioli, Sara; Skelton, Brian W.; Raiteri, Paolo; Brown, David H.; Stagni, Stefano; Massi, Massimiliano
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2013
Journal volume	42
Journal issue	39
Pages of publication	14100 - 14114
a	11.558 ± 0.0001 Å
b	8.394 ± 0.0001 Å
c	16.9605 ± 0.0002 Å
α	90°
β	96.287 ± 0.001°
γ	90°
Cell volume	1635.58 ± 0.03 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0285
Residual factor for significantly intense reflections	0.0174
Weighted residual factors for significantly intense reflections	0.0321
Weighted residual factors for all reflections included in the refinement	0.0329
Goodness-of-fit parameter for all reflections included in the refinement	0.883
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.	7021931.cif
88882	2013-10-09	cif/ Adding structures of 7021931, 7021932, 7021933, 7021934, 7021935, 7021936, 7021937 via cif-deposit CGI script.	7021931.cif