Crystallography Open Database

Information card for entry 4311752

Preview

Coordinates	4311752.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47 H66 Cl2 N2 O4 P2 Pd
Calculated formula	C47 H66 Cl2 N2 O4 P2 Pd
SMILES	[Pd]1([P](N(C(=O)N([P]1(Oc1ccc(cc1C(C)(C)C)C(C)(C)C)Oc1ccc(cc1C(C)(C)C)C(C)(C)C)C)C)(c1ccccc1)c1ccccc1)(Cl)Cl.O1CCCC1
Title of publication	(R/S)A2- or (R,S/S,R)p,p'-[Pd(κ2-P,P-{P(OC6H3But2-2,4)2N(Me)C(O)N(Me)PPh2}Cl2]: Chirality Created by Ring Tilting
Authors of publication	Olaf Kühl; Steffen Blaurock
Journal of publication	Inorganic Chemistry
Year of publication	2004
Journal volume	43
Pages of publication	6543 - 6545
a	11.0035 ± 0.0016 Å
b	12.3234 ± 0.0018 Å
c	19.092 ± 0.003 Å
α	104.548 ± 0.003°
β	99.17 ± 0.003°
γ	91.801 ± 0.003°
Cell volume	2466.9 ± 0.6 Å³
Cell temperature	215 ± 2 K
Ambient diffraction temperature	215 ± 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	0.088
Residual factor for significantly intense reflections	0.0595
Weighted residual factors for significantly intense reflections	0.1253
Weighted residual factors for all reflections included in the refinement	0.1388
Goodness-of-fit parameter for all reflections included in the refinement	1.081
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4311752.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4311752.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4311752.cif
3254	2010-11-15	../uploads/cif-deposit/cod/cif Adding structures of 4311752 via cif-deposit CGI script.	4311752.cif