Crystallography Open Database

Information card for entry 7037581

Preview

Coordinates	7037581.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H46 N18 O14 Pd2
Calculated formula	C32 H42 N18 O12 Pd2
SMILES	[Pd]12([n]3cccc(c3)c3nc(c4c[n]([Pd]5([n]6cc(c7nc(c8ccc[n]1c8)n[nH]7)ccc6)[NH](CC[NH]5C)C)ccc4)n[nH]3)[NH](CC[NH]2C)C.N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-]
Title of publication	Conformation-selective coordination-driven self-assembly of a ditopic donor with Pd(II) acceptors.
Authors of publication	Howlader, Prodip; Mukherjee, Sandip; Saha, Rajat; Mukherjee, Partha Sarathi
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2015
Journal volume	44
Journal issue	47
Pages of publication	20493 - 20501
a	15.6582 ± 0.0011 Å
b	17.0899 ± 0.0013 Å
c	19.6474 ± 0.0014 Å
α	67.026 ± 0.002°
β	71.13 ± 0.002°
γ	89.139 ± 0.002°
Cell volume	4542.9 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2189
Residual factor for significantly intense reflections	0.1021
Weighted residual factors for significantly intense reflections	0.2656
Weighted residual factors for all reflections included in the refinement	0.3065
Goodness-of-fit parameter for all reflections included in the refinement	1
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
170877 (current)	2015-12-07	cif/ Adding structures of 7037580, 7037581, 7037582 via cif-deposit CGI script.	7037581.cif