Crystallography Open Database

Information card for entry 7131926

7131925 << 7131926 >> 7131927

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Coordinates	7131926.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H10 B F3 N3 P
Calculated formula	C9 H10 B F3 N3 P
SMILES	p1c([n+](nn1Cc1ccccc1)C)[B](F)(F)F
Title of publication	Phosphorus Derivatives of Mesoionic Carbenes: Synthesis and Characterization of Triazaphosphole-5-ylidene→ BF3 Adducts
Authors of publication	Dettling, Lea; Limberg, Niklas; Küppers, Raphaela; Frost, Daniel Sebastian; Weber, Manuela; Coles, Nathan Thomas; Andrada, Diego M.; Muller, Christian
Journal of publication	Chemical Communications
Year of publication	2023
a	5.80174 ± 0.00008 Å
b	8.60271 ± 0.00012 Å
c	11.79661 ± 0.00016 Å
α	90°
β	99.5596 ± 0.0005°
γ	90°
Cell volume	580.601 ± 0.014 Å³
Cell temperature	168 K
Ambient diffraction temperature	168 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0264
Residual factor for significantly intense reflections	0.0261
Weighted residual factors for significantly intense reflections	0.059
Weighted residual factors for all reflections included in the refinement	0.0594
Goodness-of-fit parameter for all reflections included in the refinement	1.159
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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