Crystallography Open Database

Information card for entry 4123064

Preview

Coordinates	4123064.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H33 N3 O8
Calculated formula	C38 H33 N3 O8
Title of publication	Lock-Arm Supramolecular Ordering: A Molecular Construction Set for Cocrystallizing Organic Charge Transfer Complexes.
Authors of publication	Blackburn, Anthea K.; Sue, Andrew C.-H.; Shveyd, Alexander K.; Cao, Dennis; Tayi, Alok; Narayanan, Ashwin; Rolczynski, Brian S.; Szarko, Jodi M.; Bozdemir, Ozgur A.; Wakabayashi, Rie; Lehrman, Jessica A.; Kahr, Bart; Chen, Lin X.; Nassar, Majed S.; Stupp, Samuel I.; Stoddart, J. Fraser
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Pages of publication	141124065827003
a	10.9811 ± 0.0008 Å
b	12.4287 ± 0.0008 Å
c	12.9441 ± 0.0009 Å
α	94.62 ± 0.005°
β	112.518 ± 0.005°
γ	109.84 ± 0.005°
Cell volume	1489.3 ± 0.2 Å³
Cell temperature	85 ± 2 K
Ambient diffraction temperature	85.28 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	0.0838
Residual factor for significantly intense reflections	0.0587
Weighted residual factors for significantly intense reflections	0.1605
Weighted residual factors for all reflections included in the refinement	0.1798
Goodness-of-fit parameter for all reflections included in the refinement	1.063
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179032 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/30.	4123064.cif
128304	2014-12-06	cif/ Adding structures of 4123064 via cif-deposit CGI script.	4123064.cif