Crystallography Open Database

Information card for entry 1557748

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Coordinates	1557748.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	5,6,10b-triazaacephenanthrylene
Formula	C26 H15 N5 O
Calculated formula	C26 H15 N5 O
Title of publication	Unveiling the Impact of Aggregation on Optical Anisotropy of Triazaacephenanthrylene Single Crystals. A Combined Quantum Crystallography and Conceptual Density Functional Theory Approach.
Authors of publication	Gryl, Marlena; Ostrowska, Katarzyna; Barquera-Lozada, Jose Enrique; Stadnicka, Katarzyna M.
Journal of publication	The journal of physical chemistry. A
Year of publication	2020
a	9.2313 ± 0.0001 Å
b	9.3742 ± 0.0001 Å
c	11.8955 ± 0.0001 Å
α	84.254 ± 0.001°
β	67.426 ± 0.001°
γ	81.238 ± 0.001°
Cell volume	938.451 ± 0.018 Å³
Cell temperature	90 ± 0.4 K
Ambient diffraction temperature	90 ± 0.4 K
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	0.071
Residual factor for significantly intense reflections	0.033
Weighted residual factors for all reflections included in the refinement	0.026
RFsqd	0.035
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
250465 (current)	2020-04-08	cif/ Adding structures of 1557748 via cif-deposit CGI script.	1557748.cif