Crystallography Open Database

Information card for entry 4123516

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Coordinates	4123516.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H51 N3
Calculated formula	C48 H51 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	10.4898 ± 0.0003 Å
b	12.3319 ± 0.0004 Å
c	15.7147 ± 0.0005 Å
α	88.046 ± 0.001°
β	84.085 ± 0.002°
γ	86.07 ± 0.002°
Cell volume	2016.51 ± 0.11 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0631
Residual factor for significantly intense reflections	0.0475
Weighted residual factors for significantly intense reflections	0.1218
Weighted residual factors for all reflections included in the refinement	0.1335
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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