Crystallography Open Database

Information card for entry 4123510

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Coordinates	4123510.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H55 Cl2 F N3 Sb
Calculated formula	C54 H55 Cl2 F N3 Sb
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	11.5206 ± 0.0006 Å
b	11.5256 ± 0.0006 Å
c	19.7753 ± 0.001 Å
α	91.395 ± 0.003°
β	106.593 ± 0.003°
γ	108.18 ± 0.003°
Cell volume	2372.2 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 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	0.0598
Residual factor for significantly intense reflections	0.0389
Weighted residual factors for significantly intense reflections	0.0856
Weighted residual factors for all reflections included in the refinement	0.0951
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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