Crystallography Open Database

Information card for entry 7219595

7219594 << 7219595 >> 7219596

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Coordinates	7219595.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H28 Cl2 N4 Pd
Calculated formula	C28 H28 Cl2 N4 Pd
SMILES	c1(c([n+](Cc2cc3ccc2CCc2ccc(CC3)cc2)nn1C)[Pd](Cl)(Cl)[N]#CC)c1ccccc1
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	7.6305 ± 0.0002 Å
b	15.1575 ± 0.0003 Å
c	22.3524 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	2585.26 ± 0.1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0194
Residual factor for significantly intense reflections	0.0182
Weighted residual factors for significantly intense reflections	0.0428
Weighted residual factors for all reflections included in the refinement	0.0435
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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.	7219595.cif
131975	2015-02-18	cif/ Adding structures of 7219593, 7219594, 7219595 via cif-deposit CGI script.	7219595.cif