Crystallography Open Database

Information card for entry 4123519

Preview

Coordinates	4123519.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H50 I2 N2 P2
Calculated formula	C48 H50 I2 N2 P2
SMILES	c1(c(cccc1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)N1P(I)N(c2c(cccc2c2c(cc(cc2C)C)C)c2c(cc(cc2C)C)C)P1I
Title of publication	Cyclo-Pnicta-triazanes: Biradicaloids - or Zwitterions?
Authors of publication	Hinz, Alexander; Schulz, Axel; Villinger, Alexander; Wolter, Jan-Martin
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Pages of publication	150316134803000
a	12.8176 ± 0.0006 Å
b	15.0569 ± 0.0007 Å
c	22.1137 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	4267.8 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1206
Residual factor for significantly intense reflections	0.0488
Weighted residual factors for significantly intense reflections	0.0871
Weighted residual factors for all reflections included in the refinement	0.1148
Goodness-of-fit parameter for all reflections included in the refinement	1.011
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
179037 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/35.	4123519.cif
133958	2015-03-17	cif/ Adding structures of 4123508, 4123509, 4123510, 4123511, 4123512, 4123513, 4123514, 4123515, 4123516, 4123517, 4123518, 4123519, 4123520 via cif-deposit CGI script.	4123519.cif