Crystallography Open Database

Information card for entry 4326080

Preview

Coordinates	4326080.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H30 Cl2 Hg N3 O10 S2
Calculated formula	C27 H30 Cl2 Hg N3 O10 S2
SMILES	[Hg]123[n]4c5cccc4COc4ccccc4C[S]3CC[NH]1CC[S]2Cc1ccccc1OC5.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].N#CC
Title of publication	Extra Large Macrocycle: 40-Membered Macrocycle via 2:2 Cyclization and Its Dimercury(II) Complex
Authors of publication	Daram Jung; Rie Chamura; Yoichi Habata; Shim Sung Lee
Journal of publication	Inorganic Chemistry
Year of publication	2011
Journal volume	50
Pages of publication	8392 - 8396
a	13.3089 ± 0.0012 Å
b	25.372 ± 0.002 Å
c	9.3722 ± 0.0009 Å
α	90°
β	102.543 ± 0.005°
γ	90°
Cell volume	3089.2 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
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	0.0272
Residual factor for significantly intense reflections	0.024
Weighted residual factors for significantly intense reflections	0.063
Weighted residual factors for all reflections included in the refinement	0.0646
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
179363 (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 4/32/60.	4326080.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4326080.cif
47121	2012-03-22	../uploads/cif-deposit/cod/cif Adding structures of 4326080 via cif-deposit CGI script.	4326080.cif