Crystallography Open Database

Information card for entry 4334435

Preview

Coordinates	4334435.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H46 Ag2 F12 N8 O P2
Calculated formula	C54 H46 Ag2 F12 N8 O P2
SMILES	[Ag]1=C2N(Cc3ccccc3)C=CN2Cc2cc(c(cc2CN2C(=[Ag]3)N(Cc4ccccc4)C=C2)CN2C=3N(C=C2)Cc2ccccc2)CN2C=1N(C=C2)Cc1ccccc1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O(CC)CC
Title of publication	Role of Wingtip Substituents on Benzene-Platform-Based Tetrapodal Ligands toward the Formation of a Self-Assembled Silver Carbene Cage
Authors of publication	B. Nisar Ahamed; Ranjan Dutta; Pradyut Ghosh
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	4269 - 4276
a	11.722 ± 0.004 Å
b	22.308 ± 0.007 Å
c	21.567 ± 0.007 Å
α	90°
β	97.334 ± 0.009°
γ	90°
Cell volume	5594 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0753
Residual factor for significantly intense reflections	0.0485
Weighted residual factors for significantly intense reflections	0.1092
Weighted residual factors for all reflections included in the refinement	0.1236
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
179447 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/44.	4334435.cif
100262	2014-02-04	cif/ Adding structures of 4334435 via cif-deposit CGI script.	4334435.cif