Crystallography Open Database

Information card for entry 4123513

Preview

Coordinates	4123513.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H50.58 N3 P0.42
Calculated formula	C48 H50.582 N3 P0.418
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	10.5136 ± 0.0005 Å
b	12.3212 ± 0.0006 Å
c	15.7422 ± 0.0007 Å
α	88.805 ± 0.002°
β	84.735 ± 0.002°
γ	85.871 ± 0.002°
Cell volume	2025.16 ± 0.16 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1441
Residual factor for significantly intense reflections	0.0564
Weighted residual factors for significantly intense reflections	0.1122
Weighted residual factors for all reflections included in the refinement	0.1451
Goodness-of-fit parameter for all reflections included in the refinement	1.007
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4123513.html