Crystallography Open Database

Information card for entry 4026812

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Structure parameters

Formula	C36 H20 N2 O2
Calculated formula	C36 H20 N2 O2
SMILES	c1(c2ccccc2)nc2c(o1)c(c1c(c2C#Cc2ccccc2)oc(c2ccccc2)n1)C#Cc1ccccc1
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	40.531 ± 0.003 Å
b	40.531 ± 0.003 Å
c	4.3751 ± 0.0004 Å
α	90°
β	90°
γ	120°
Cell volume	6224.3 ± 0.9 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	4
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.1226
Residual factor for significantly intense reflections	0.069
Weighted residual factors for significantly intense reflections	0.1007
Weighted residual factors for all reflections included in the refinement	0.1077
Goodness-of-fit parameter for all reflections included in the refinement	1.727
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4026812.cif
178447	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.	4026812.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026812.cif
40887	2012-03-08	../uploads/cif-deposit/cod/cif Adding structures of 4026812 via cif-deposit CGI script.	4026812.cif