Crystallography Open Database

Information card for entry 4123512

Preview

Coordinates	4123512.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H50 Bi Cl2 N3
Calculated formula	C48 H50 Bi Cl2 N3
SMILES	[Bi]1(Cl)(Cl)[N](=NN1c1c(cccc1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)c1c(cccc1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
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	11.7016 ± 0.0004 Å
b	12.5173 ± 0.0005 Å
c	14.7576 ± 0.0006 Å
α	92.092 ± 0.002°
β	96.808 ± 0.002°
γ	95.208 ± 0.002°
Cell volume	2135.04 ± 0.14 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	0.0576
Residual factor for significantly intense reflections	0.0344
Weighted residual factors for significantly intense reflections	0.0637
Weighted residual factors for all reflections included in the refinement	0.0699
Goodness-of-fit parameter for all reflections included in the refinement	1.009
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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