Crystallography Open Database

Information card for entry 7023398

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Coordinates	7023398.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H14 Cl Fe Ir N2 O2
Calculated formula	C15 H14 Cl Fe Ir N2 O2
SMILES	[Ir](=C1N(C)[c]23[Fe]456789%10([cH]2[cH]4[cH]5[cH]36)[c]2(N1C)[cH]7[cH]8[cH]9[cH]%102)(Cl)(C#[O])C#[O]
Title of publication	Synthesis and study of olefin metathesis catalysts supported by redox-switchable diaminocarbene[3]ferrocenophanes.
Authors of publication	Varnado, Jr, C Daniel; Rosen, Evelyn L.; Collins, Mary S.; Lynch, Vincent M.; Bielawski, Christopher W.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2013
Journal volume	42
Journal issue	36
Pages of publication	13251 - 13264
a	7.8524 ± 0.0016 Å
b	12.17 ± 0.002 Å
c	17.782 ± 0.004 Å
α	98.77 ± 0.03°
β	91.41 ± 0.03°
γ	108.35 ± 0.03°
Cell volume	1589.3 ± 0.6 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0409
Residual factor for significantly intense reflections	0.0348
Weighted residual factors for significantly intense reflections	0.0841
Weighted residual factors for all reflections included in the refinement	0.0881
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
179938 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/33.	7023398.cif
90520	2013-11-18	cif/ Adding structures of 7023396, 7023397, 7023398, 7023399, 7023400 via cif-deposit CGI script.	7023398.cif