Crystallography Open Database

Information card for entry 4000133

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Coordinates	4000133.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H13 N O
Calculated formula	C19 H13 N O
SMILES	O=C1c2ccccc2N(c2c1cccc2)c1ccccc1
Title of publication	HeterotriangulenesStructure and Properties
Authors of publication	Field, Jason E.; Venkataraman, D.
Journal of publication	Chemistry of Materials
Year of publication	2002
Journal volume	14
Journal issue	3
Pages of publication	962 - 964
a	8.6891 ± 0.0002 Å
b	9.1609 ± 0.0002 Å
c	9.3638 ± 0.0003 Å
α	68.97 ± 0.001°
β	79.005 ± 0.001°
γ	75.622 ± 0.001°
Cell volume	669.65 ± 0.03 Å³
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	0.0648
Residual factor for significantly intense reflections	0.0525
Weighted residual factors for significantly intense reflections	0.152
Weighted residual factors for all reflections included in the refinement	0.1657
Goodness-of-fit parameter for all reflections included in the refinement	1.058
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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