Crystallography Open Database

Information card for entry 4026813

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Structure parameters

Formula	C40 H30 N4 O2
Calculated formula	C40 H30 N4 O2
SMILES	c1cccc(c1)c1nc2c(c(C#Cc3ccc(N(C)C)cc3)c3c(c2C#Cc2ccc(N(C)C)cc2)oc(c2ccccc2)n3)o1
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	16.3473 ± 0.0014 Å
b	8.9927 ± 0.0008 Å
c	23.966 ± 0.002 Å
α	90°
β	94.853 ± 0.002°
γ	90°
Cell volume	3510.5 ± 0.5 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	4
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	0.1108
Residual factor for significantly intense reflections	0.0722
Weighted residual factors for significantly intense reflections	0.1963
Weighted residual factors for all reflections included in the refinement	0.22
Goodness-of-fit parameter for all reflections included in the refinement	1.009
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.	4026813.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.	4026813.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026813.cif
40888	2012-03-08	../uploads/cif-deposit/cod/cif Adding structures of 4026813 via cif-deposit CGI script.	4026813.cif