Crystallography Open Database

Information card for entry 7001355

Preview

Coordinates	7001355.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(Pd2L2(m-dppe)Cl2) where LH=1-methyl-5-phenyl-1H-1,4- benzodiazepin-2(3H)-one
Chemical name	[Pd2L2(m-dppe)Cl2] where LH=1-methyl-5-phenyl-1H-1,4-benzodiazepin-2(3H)-one
Formula	C62 H54 Cl14 N4 O2 P2 Pd2
Calculated formula	C62 H54 Cl14 N4 O2 P2 Pd2
SMILES	C1(=O)N(C)c2ccccc2C2c3ccccc3[Pd]([N]=2C1)(Cl)[P](c1ccccc1)(c1ccccc1)CC[P](c1ccccc1)(c1ccccc1)[Pd]1(c2c(C3c4c(cccc4)N(C(=O)C[N]1=3)C)cccc2)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
Title of publication	Synthesis of a 1,4-benzodiazepine containing palladacycle with in vitro anticancer and cathepsin B activity
Authors of publication	Spencer, John; Rathnam, Rajendra P.; Motukuri, Mahesh; Kotha, Arun K.; Richardson, Simon C. W.; Hazrati, Ali; Hartley, John A.; Male, Louise; Hursthouse, Michael B.
Journal of publication	Dalton Transactions
Year of publication	2009
Journal issue	22
Pages of publication	4299 - 4303
a	11.3456 ± 0.0005 Å
b	10.917 ± 0.0004 Å
c	27.5717 ± 0.0011 Å
α	90°
β	97.76 ± 0.002°
γ	90°
Cell volume	3383.8 ± 0.2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.126
Residual factor for significantly intense reflections	0.0856
Weighted residual factors for significantly intense reflections	0.1567
Weighted residual factors for all reflections included in the refinement	0.1796
Goodness-of-fit parameter for all reflections included in the refinement	1.091
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
179710 (current)	2016-03-25	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/13.	7001355.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7001355.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7001355.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	7001355.cif
1143	2010-05-03	cif/7/ Adding CIFs from Dalton-Trans-2009/ deposition.	7001355.cif