Crystallography Open Database

Information card for entry 7026798

Preview

Coordinates	7026798.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2-[2,6-bis-(2,4,6-trimethylphenyl)phenyl]amino-2-arsa-3,7-diaza- tricyclo[5.4.1.03,12]dodec-3(12)-enylium chloride
Formula	C33 H41 As Cl N3
Calculated formula	C33 H41 As Cl N3
SMILES	[As]1(Cl)(Nc2c(cccc2c2c(cc(cc2C)C)C)c2c(cc(cc2C)C)C)[N]2=C3N(CCCCC13)CCC2
Title of publication	Synthesis of sterically encumbered 2,4-bis-m-terphenyl-1,3-dichloro-2,4-cyclo-dipnictadiazanes [m-TerNPnCl](2), (Pn = P, As).
Authors of publication	Reiss, Fabian; Schulz, Axel; Villinger, Alexander; Weding, Nico
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2010
Journal volume	39
Journal issue	41
Pages of publication	9962 - 9972
a	10.158 ± 0.002 Å
b	11.122 ± 0.002 Å
c	14.58 ± 0.003 Å
α	96.83 ± 0.03°
β	100.13 ± 0.03°
γ	110.1 ± 0.03°
Cell volume	1493.8 ± 0.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0661
Residual factor for significantly intense reflections	0.0384
Weighted residual factors for significantly intense reflections	0.0851
Weighted residual factors for all reflections included in the refinement	0.0915
Goodness-of-fit parameter for all reflections included in the refinement	1.008
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
179973 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/67.	7026798.cif
93599	2014-01-13	cif/ Adding structures of 7026789, 7026790, 7026791, 7026792, 7026793, 7026794, 7026795, 7026796, 7026797, 7026798 via cif-deposit CGI script.	7026798.cif