Crystallography Open Database

Information card for entry 7219593

7219592 << 7219593 >> 7219594

Preview

Coordinates	7219593.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	ADG-PC-Phsophine complex
Formula	C45 H40 Cl4 N3 P Pd
Calculated formula	C45 H40 Cl4 N3 P Pd
SMILES	c1(c(c2ccccc2)[n+](C)nn1Cc1c2ccc(c1)CCc1ccc(CC2)cc1)[Pd](Cl)(Cl)[P](c1ccccc1)(c1ccccc1)c1ccccc1.C(Cl)Cl
Title of publication	Catalytic asymmetric hydrogenation using [2.2]paracyclophane based chiral 1,2,3-triazol-5-ylidene-Pd complex under ambient conditions and 1 atmosphere of H2
Authors of publication	Sankararaman, Sethuraman; V, Ramkumar; Dasgupta, Ayan
Journal of publication	RSC Adv.
Year of publication	2015
a	14.7017 ± 0.0006 Å
b	15.3648 ± 0.0006 Å
c	19.1929 ± 0.0008 Å
α	90°
β	103.828 ± 0.002°
γ	90°
Cell volume	4209.8 ± 0.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
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	0.0928
Residual factor for significantly intense reflections	0.0565
Weighted residual factors for significantly intense reflections	0.1454
Weighted residual factors for all reflections included in the refinement	0.164
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
180526 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/95.	7219593.cif
131975	2015-02-18	cif/ Adding structures of 7219593, 7219594, 7219595 via cif-deposit CGI script.	7219593.cif