Crystallography Open Database

Information card for entry 4123520

Preview

Coordinates	4123520.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(C)cc(cc1C)C)c1c(C)cc(cc1C)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	19.7543 ± 0.0016 Å
b	9.6057 ± 0.0007 Å
c	23.324 ± 0.002 Å
α	90°
β	101.686 ± 0.005°
γ	90°
Cell volume	4334.1 ± 0.6 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.089
Residual factor for significantly intense reflections	0.0431
Weighted residual factors for significantly intense reflections	0.0745
Weighted residual factors for all reflections included in the refinement	0.0884
Goodness-of-fit parameter for all reflections included in the refinement	1.027
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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