Crystallography Open Database

Information card for entry 7113522

Preview

Coordinates	7113522.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H34 I N6 O2 Rh
Calculated formula	C22 H34 I N6 O2 Rh
SMILES	[Rh]12(I)([O]=C(O1)C)(=C1N(N=CN1CCCC)CN1N=CN(C=21)CCCC)[C@H]1C2C[C@H]3C1[C@H]3C2.[Rh]12(I)([O]=C(O1)C)(=C1N(N=CN1CCCC)CN1N=CN(C=21)CCCC)[C@@H]1C2C[C@@H]3C1[C@@H]3C2
Title of publication	A methylene-bis-triazolium ligand precursor in an unusual rearrangement of norbornadiene to nortricyclyl
Authors of publication	Mata, Jose A.; Peris, Eduardo; Incarvito, Christopher; Crabtree, Robert H.
Journal of publication	Chemical Communications (Cambridge, United Kingdom)
Year of publication	2003
Journal issue	2
Pages of publication	184 - 185
a	8.5969 ± 0.0017 Å
b	12.062 ± 0.002 Å
c	13.182 ± 0.003 Å
α	84.79 ± 0.03°
β	80.1 ± 0.03°
γ	82.72 ± 0.03°
Cell volume	1332.4 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0911
Residual factor for significantly intense reflections	0.0408
Weighted residual factors for significantly intense reflections	0.1054
Weighted residual factors for all reflections included in the refinement	0.1335
Goodness-of-fit parameter for all reflections included in the refinement	0.815
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	7103939
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
210735 (current)	2018-09-10	cif/7/ Updating bibliography in entries 7103939, 7113522. Marking entry 7113522 as a duplicate of entry 7103939.	7113522.cif
180249	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/35.	7113522.cif
115109	2014-06-02	cif/ Adding structures of 7113522 via cif-deposit CGI script.	7113522.cif