Crystallography Open Database

Information card for entry 7712537

Preview

Coordinates	7712537.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H52 Cl2 O4 Pd Se2
Calculated formula	C44 H52 Cl2 O4 Pd Se2
SMILES	[Pd]([Se]1Cc2ccccc2OCCCCCCCCOc2c(C1)cccc2)([Se]1Cc2c(OCCCCCCCCOc3c(C1)cccc3)cccc2)(Cl)Cl
Title of publication	Palladium complex of macrocyclic selenium ligand: Catalyst for dehydroxymethylation of dihydroxy compounds
Authors of publication	Joshi, Hemant; Kumar, Sunil; Singh, Sohan; Mahala, Suman; Janjani, Prachi; Rajagopala Reddy, S.; Rom, Tanmay; Paul, Avijit; Roy, Partha
Journal of publication	Dalton Transactions
Year of publication	2023
a	24.3388 ± 0.0017 Å
b	10.2891 ± 0.0007 Å
c	18.3315 ± 0.0012 Å
α	90°
β	109.15 ± 0.002°
γ	90°
Cell volume	4336.6 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0368
Residual factor for significantly intense reflections	0.0284
Weighted residual factors for significantly intense reflections	0.0665
Weighted residual factors for all reflections included in the refinement	0.0692
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
281753 (current)	2023-03-09	cif/ Adding structures of 7712536, 7712537 via cif-deposit CGI script.	7712537.cif