Crystallography Open Database

Information card for entry 4026814

Preview

Coordinates	4026814.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H30 Cl2 N6 O2
Calculated formula	C39 H30 Cl2 N6 O2
Title of publication	Benzobisoxazole Cruciforms: Heterocyclic Fluorophores with Spatially Separated Frontier Molecular Orbitals
Authors of publication	Jaebum Lim; Thomas A. Albright; Benjamin R. Martin; Ognjen Š. Miljanić
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	10207 - 10219
a	20.44 ± 0.004 Å
b	5.8011 ± 0.0011 Å
c	30.416 ± 0.006 Å
α	90°
β	108.933 ± 0.005°
γ	90°
Cell volume	3411.4 ± 1.2 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.2044
Residual factor for significantly intense reflections	0.0659
Weighted residual factors for significantly intense reflections	0.1477
Weighted residual factors for all reflections included in the refinement	0.1821
Goodness-of-fit parameter for all reflections included in the refinement	0.908
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178447 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/68.	4026814.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026814.cif
40889	2012-03-08	../uploads/cif-deposit/cod/cif Adding structures of 4026814 via cif-deposit CGI script.	4026814.cif