Crystallography Open Database

Information card for entry 2234026

Preview

Coordinates	2234026.cif
Structure factors	2234026.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	{3,3'-Bis[(anthracen-9-yl)methyl]-1,1'-[(ethane-1,2-diyldioxy)bis(ethane- 1,2-diyl)]bis(imidazol-2-ylidene)}mercury(II) bis(hexafluoridophosphate) acetonitrile disolvate
Formula	C46 H44 F12 Hg N6 O2 P2
Calculated formula	C46 H44 F12 Hg N6 O2 P2
SMILES	C12N(C=CN1Cc1c3ccccc3cc3c1cccc3)CCOCCOCCN1C(=[Hg]=2)N(C=C1)Cc1c2ccccc2cc2ccccc12.[P](F)(F)(F)(F)(F)[F-].N#CC.[P](F)(F)(F)(F)(F)[F-].N#CC
Title of publication	{3,3'-Bis[(anthracen-9-yl)methyl]-1,1'-[(ethane-1,2-diyldioxy)bis(ethane-1,2-diyl)]bis(imidazol-2-ylidene)}mercury(II) bis(hexafluoridophosphate) acetonitrile disolvate
Authors of publication	Wang, Jun-Wen; Guo, Yue; Dong, Gui-Ying; Gu, Yu; Bai, Di-Si
Journal of publication	Acta Crystallographica Section E
Year of publication	2012
Journal volume	68
Journal issue	3
Pages of publication	m302
a	19.774 ± 0.005 Å
b	9.774 ± 0.003 Å
c	24.25 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	4687 ± 2 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	7
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.1169
Residual factor for significantly intense reflections	0.0652
Weighted residual factors for significantly intense reflections	0.1465
Weighted residual factors for all reflections included in the refinement	0.1688
Goodness-of-fit parameter for all reflections included in the refinement	1.101
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181262 (current)	2016-04-03	hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/40.	2234026.cif 2234026.hkl
176798	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2234026.cif 2234026.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2234026.cif 2234026.hkl
88064	2013-08-29	Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet.	2234026.cif 2234026.hkl
66590	2012-09-11	hkl/ Adding assigned .htl files for the most recent IUCr data depositions.	2234026.cif 2234026.hkl
51291	2012-04-03	../uploads/cif-deposit/cod/cif Adding structures of 2234026 via cif-deposit CGI script.	2234026.cif