Crystallography Open Database

Information card for entry 1563803

Preview

Coordinates	1563803.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H34 N P
Calculated formula	C33 H34 N P
SMILES	c1(c(cccc1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)P=C=Nc1c(cccc1C)C
Title of publication	On 1,3-Phosphaazaallenes and their Diverse Reactivity
Authors of publication	Fischer, Malte; Hering-Junghans, Christian
Journal of publication	Chemical Science
Year of publication	2021
a	14.6249 ± 0.0013 Å
b	7.7621 ± 0.0007 Å
c	24.362 ± 0.002 Å
α	90°
β	104.525 ± 0.0021°
γ	90°
Cell volume	2677.2 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.068
Residual factor for significantly intense reflections	0.046
Weighted residual factors for significantly intense reflections	0.1115
Weighted residual factors for all reflections included in the refinement	0.1261
Goodness-of-fit parameter for all reflections included in the refinement	1.02
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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