Crystallography Open Database

Information card for entry 4123509

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Coordinates	4123509.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H56 As Cl2 N3
Calculated formula	C54 H56 As Cl2 N3
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	11.4355 ± 0.0003 Å
b	11.4825 ± 0.0003 Å
c	19.6164 ± 0.0005 Å
α	90.636 ± 0.001°
β	106.453 ± 0.001°
γ	107.906 ± 0.001°
Cell volume	2337.02 ± 0.11 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	0.0481
Residual factor for significantly intense reflections	0.0338
Weighted residual factors for significantly intense reflections	0.0832
Weighted residual factors for all reflections included in the refinement	0.0897
Goodness-of-fit parameter for all reflections included in the refinement	1.013
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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