Crystallography Open Database

Information card for entry 1519142

1519141 << 1519142 >> 1519143

Preview

Coordinates	1519142.cif

Structure parameters

Formula	C50 H45 Cl3 N2 P Pd
Calculated formula	C50 H45 Cl3 N2 P Pd
SMILES	[Pd]1([P](c2ccccc2)(c2ccccc2)c2ccc3ccccc3c2c2nc3c(c4c2cccc4)cccc3)([N](C)(C)[C@H](C)c2c1ccc1ccccc21)Cl.ClCCl
Title of publication	C49H43ClN2PPd, CH2Cl2
Authors of publication	Brown, Richard; Coles, Simon J.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	1994
Pages of publication	1198
a	10.227 ± 0.003 Å
b	18.698 ± 0.003 Å
c	11.133 ± 0.004 Å
α	90°
β	93.41 ± 0.04°
γ	90°
Cell volume	2125.1 ± 1 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0432
Residual factor for significantly intense reflections	0.0414
Weighted residual factors for significantly intense reflections	0.1077
Weighted residual factors for all reflections included in the refinement	0.1082
Goodness-of-fit parameter for all reflections included in the refinement	1.079
Diffraction radiation wavelength	0.71069 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.	1519142.cif
135454	2015-04-30	cif/ Adding structures of 1519142 via cif-deposit CGI script.	1519142.cif