Crystallography Open Database

Information card for entry 4133207

Preview

Coordinates	4133207.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H12 N2
Calculated formula	C15 H12 N2
SMILES	c1cccc2c1CN=C=NCc1ccccc21
Title of publication	Preparation of Carbodiimides with One-Handed Axial Chirality.
Authors of publication	Taniguchi, Tohru; Suzuki, Takahiro; Satoh, Haruka; Shichibu, Yukatsu; Konishi, Katsuaki; Monde, Kenji
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	46
Pages of publication	15577 - 15581
a	9.8881 ± 0.0015 Å
b	5.814 ± 0.0009 Å
c	9.7349 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	559.65 ± 0.15 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	3
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.0526
Residual factor for significantly intense reflections	0.0351
Weighted residual factors for significantly intense reflections	0.0708
Weighted residual factors for all reflections included in the refinement	0.0784
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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