Crystallography Open Database

Information card for entry 7048501

Preview

Coordinates	7048501.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	η5-Pentamethylcyclopentadienyliridium(1-(2-chloro-6-fluorophenylmethyl)-3-methylimidazolin-2-ylidene) carbonate
Formula	C22 H29 Cl F Ir N2 O5
Calculated formula	C22 H29 Cl F Ir N2 O5
Title of publication	Conversion of haloform to carbonate by iridium N-heterocyclic carbene complexes and silver(i) oxide.
Authors of publication	Marr, Andrew C.; Morgan, Patrick J.; Saunders, Graham C.; Thomas, Hayden P.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2019
Journal volume	48
Journal issue	6
Pages of publication	1947 - 1949
a	24.4133 ± 0.0004 Å
b	15.2016 ± 0.0002 Å
c	12.9342 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	4800.16 ± 0.13 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	7
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0545
Residual factor for significantly intense reflections	0.0409
Weighted residual factors for significantly intense reflections	0.1101
Weighted residual factors for all reflections included in the refinement	0.1259
Goodness-of-fit parameter for all reflections included in the refinement	1.0599
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
224157 (current)	2019-11-07	cif/ Updating files of 7048501 Original log message: Adding full bibliography for 7048501.cif.	7048501.cif
212951	2019-01-11	cif/ Adding structures of 7048501 via cif-deposit CGI script.	7048501.cif