Crystallography Open Database

Information card for entry 4119958

4119957 << 4119958 >> 4119959

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Structure parameters

Formula	C24 H14 N2 O2
Calculated formula	C24 H14 N2 O2
Title of publication	Synthesis and Conformational Dynamics of the Reported Structure of Xylopyridine A
Authors of publication	Robert-André F. Rarig; Mai N. Tran; David M. Chenoweth
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	9213 - 9219
a	18.5111 ± 0.0012 Å
b	18.5111 ± 0.0012 Å
c	9.7964 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	3356.8 ± 0.4 Å³
Cell temperature	143 ± 1 K
Ambient diffraction temperature	143 ± 1 K
Number of distinct elements	4
Space group number	88
Hermann-Mauguin space group symbol	I 41/a :2
Hall space group symbol	-I 4ad
Residual factor for all reflections	0.0358
Residual factor for significantly intense reflections	0.0308
Weighted residual factors for significantly intense reflections	0.076
Weighted residual factors for all reflections included in the refinement	0.0805
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4119958.cif
178970	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/99.	4119958.cif
104642	2014-03-11	cif/ Adding structures of 4119958 via cif-deposit CGI script.	4119958.cif