Crystallography Open Database

Information card for entry 1519335

1519334 << 1519335 >> 1519336

Preview

Coordinates	1519335.cif

Structure parameters

Formula	C47 H54 Cl2 Ir N2 O3 P
Calculated formula	C47 H54 Cl2 Ir N2 O3 P
SMILES	[c]12([c]3([c]4([c]5([c]1(C)[Ir]162345[C@H]2[C@@H](c3c(cccc3)[P]6(c3ccccc3)c3ccccc3)[NH]1c1c(cc(c(c1)C)C)[NH+]=C2c1ccccc1O)C)C)C)C.CO.CO.[Cl-].[Cl-].[c]12([c]3([c]4([c]5([c]1(C)[Ir]162345[C@@H]2[C@H](c3c(cccc3)[P]6(c3ccccc3)c3ccccc3)[NH]1c1c(cc(c(c1)C)C)[NH+]=C2c1ccccc1O)C)C)C)C.CO.CO.[Cl-].[Cl-]
Title of publication	C45H45N2OPIr . 2CHCl3 . CH2Cl2 . 2Cl
Authors of publication	Smith, Martin B.; Light, Mark E.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2001
Pages of publication	723
a	10.4777 ± 0.0004 Å
b	10.9221 ± 0.0003 Å
c	19.7314 ± 0.0008 Å
α	97.151 ± 0.0016°
β	92.364 ± 0.0015°
γ	97.763 ± 0.0015°
Cell volume	2216.06 ± 0.14 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0965
Residual factor for significantly intense reflections	0.0627
Weighted residual factors for significantly intense reflections	0.1282
Weighted residual factors for all reflections included in the refinement	0.1374
Goodness-of-fit parameter for all reflections included in the refinement	1.004
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1519335.cif
135686	2015-05-07	cif/ Adding structures of 1519335 via cif-deposit CGI script.	1519335.cif