Crystallography Open Database

Information card for entry 4327426

Preview

Coordinates	4327426.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H44 F12 Hg2 N8 O14
Calculated formula	C50 H44 F12 Hg2 N8 O14
SMILES	c1cc2cc[n]1[Hg](OC(=O)C(F)(F)F)(OC(=O)C(F)(F)F)[n]1ccc(CNC(=O)c3c(C(=O)NCc4cc[n](cc4)[Hg]([n]4ccc(CNC(=O)c5c(C(=O)NC2)cccc5)cc4)(OC(=O)C(F)(F)F)OC(=O)C(F)(F)F)cccc3)cc1.CO.CO
Title of publication	Self-Assembly Using Dynamic Coordination Chemistry and Hydrogen Bonding: Mercury(II) Macrocycles, Polymers and Sheets
Authors of publication	Tara J. Burchell; Dana J. Eisler; Richard J. Puddephatt
Journal of publication	Inorganic Chemistry
Year of publication	2004
Journal volume	43
Pages of publication	5550 - 5557
a	15.8158 ± 0.0008 Å
b	12.3788 ± 0.0007 Å
c	14.9806 ± 0.001 Å
α	90°
β	110.784 ± 0.002°
γ	90°
Cell volume	2742.1 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.1408
Residual factor for significantly intense reflections	0.0569
Weighted residual factors for significantly intense reflections	0.0871
Weighted residual factors for all reflections included in the refinement	0.1047
Goodness-of-fit parameter for all reflections included in the refinement	0.975
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
179377 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/74.	4327426.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4327426.cif
61197	2012-06-25	cif/ Adding structures of 4327426 via cif-deposit CGI script.	4327426.cif