Crystallography Open Database

Information card for entry 4135112

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Structure parameters

Common name	2
Formula	C17 H16 N4 O2
Calculated formula	C17 H16 N4 O2
Title of publication	Metal-Assisted and Solvent-Mediated Synthesis of Two-Dimensional Triazine Structures on Gram Scale.
Authors of publication	Faghani, Abbas; Gholami, Mohammad Fardin; Trunk, Matthias; Müller, Johannes; Pachfule, Pradip; Vogl, Sarah; Donskyi, Ievgen; Nickl, Philip; Shao, Jingjing; Huang, Michael R. S.; Unger, Wolfgang E. S.; Arenal, Raul; Koch, Christoph T.; Paulus, Beate; Rabe, Jürgen P; Thomas, Arne; Haag, Rainer; Adeli, Mohsen
Journal of publication	Journal of the American Chemical Society
Year of publication	2020
a	28.055 ± 0.0013 Å
b	7.0673 ± 0.0006 Å
c	7.8774 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1561.88 ± 0.18 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
Space group number	36
Hermann-Mauguin space group symbol	C m c 21
Hall space group symbol	C 2c -2
Residual factor for all reflections	0.0546
Residual factor for significantly intense reflections	0.0468
Weighted residual factors for significantly intense reflections	0.1293
Weighted residual factors for all reflections included in the refinement	0.1376
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301835 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure.	4135112.cif
254317	2020-07-16	cif/ Adding structures of 4135112 via cif-deposit CGI script.	4135112.cif