Crystallography Open Database

Information card for entry 4027286

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Structure parameters

Formula	C26 H19 N O2
Calculated formula	C26 H19 N O2
SMILES	O=C1N(C(C)(C)C)C(=O)c2ccc3c4cccc5cccc(c6ccc1c2c36)c45
Title of publication	Noncovalent Control of Absorption and Fluorescence Spectra
Authors of publication	Heinz Langhals; Christian Dietl; Andreas Zimpel; Peter Mayer
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	5965 - 5970
a	11.4395 ± 0.0016 Å
b	10.344 ± 0.0014 Å
c	29.606 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	3503.3 ± 0.8 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1209
Residual factor for significantly intense reflections	0.0605
Weighted residual factors for significantly intense reflections	0.1142
Weighted residual factors for all reflections included in the refinement	0.137
Goodness-of-fit parameter for all reflections included in the refinement	1.089
Diffraction radiation wavelength	0.71073 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.	4027286.cif
201982	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4027286.cif
178451	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 4/02/72.	4027286.cif
81362	2013-04-15	cif/ Adding structures of 4027286 via cif-deposit CGI script.	4027286.cif