Crystallography Open Database

Information card for entry 7031046

Preview

Coordinates	7031046.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C91 H80 Ag2 B22 Cl32 N8
Calculated formula	C78 H70 Ag2 B22 Cl26 N8
SMILES	c1(c2c3cc(cc4cc(cc(c2c2c5cccc[n]5[Ag]5([n]2[n]12)[n]1c(c6c7cc(cc8cc(cc(c6c([n]16)c1cccc[n]19)c78)C(C)(C)C)C(C)(C)C)c1cccc[n]51)c34)C(C)(C)C)C(C)(C)C)c1cccc[n]1[Ag]269.c1(c(cccc1)Cl)Cl.Cl[B]1234[B]567([B]89%10([B]%11%12%13([B]%141([B]258%11Cl)([B]12%13([B]5%10%12([B]879([B]736([CH]158[B]4%1427Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl.[B]1234([B]567([B]89%10([B]%11%12%13([B]%141([B]258%11Cl)([B]12%13([B]5%10%12([B]879([B]736([CH]158[B]4%1427Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl.c1(c(cccc1)Cl)Cl
Title of publication	Cu(i) and Ag(i) complexes of 7,10-bis-N-heterocycle-diazafluoranthenes: programmed molecular grids?
Authors of publication	Rahanyan, Nelli; Duttwyler, Simon; Linden, Anthony; Baldridge, Kim K.; Siegel, Jay S.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2014
Journal volume	43
Journal issue	28
Pages of publication	11027 - 11038
a	12.8147 ± 0.0002 Å
b	14.1011 ± 0.0002 Å
c	18.4969 ± 0.0002 Å
α	75.5567 ± 0.0007°
β	74.1397 ± 0.0007°
γ	73.6649 ± 0.0007°
Cell volume	3031 ± 0.07 Å³
Cell temperature	160 ± 1 K
Ambient diffraction temperature	160 ± 1 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0601
Residual factor for significantly intense reflections	0.0398
Weighted residual factors for significantly intense reflections	0.0983
Weighted residual factors for all reflections included in the refinement	0.1053
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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
180016 (current)	2016-03-25	cif/7/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/03/10.	7031046.cif
119469	2014-07-07	cif/ Updating files of 7031040, 7031041, 7031042, 7031043, 7031044, 7031045, 7031046, 7031047, 7031048, 7031049, 7031050, 7031051 Original log message: Adding full bibliography for 7031040--7031051.cif.	7031046.cif
114588	2014-05-28	cif/ Adding structures of 7031040, 7031041, 7031042, 7031043, 7031044, 7031045, 7031046, 7031047, 7031048, 7031049, 7031050, 7031051 via cif-deposit CGI script.	7031046.cif