Crystallography Open Database

Information card for entry 4503303

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Structure parameters

Common name	2,6-Ditertiarybutylfuchsone
Chemical name	2,6-Ditertiarybutyl-4-(diphenylmethylene)-cyclohexa-2,5-dienone
Formula	C27 H30 O
Calculated formula	C27 H30 O
SMILES	O=C1C(=CC(=C(c2ccccc2)c2ccccc2)C=C1C(C)(C)C)C(C)(C)C
Title of publication	Polymorphism in Fuchsones
Authors of publication	Chandran, Sreekant K.; Nath, Naba K.; Roy, Saikat; Nangia, Ashwini
Journal of publication	Crystal Growth & Design
Year of publication	2008
Journal volume	8
Journal issue	1
Pages of publication	140
a	10.535 ± 0.002 Å
b	21.685 ± 0.004 Å
c	9.6923 ± 0.0019 Å
α	90°
β	103.07 ± 0.03°
γ	90°
Cell volume	2156.9 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0643
Residual factor for significantly intense reflections	0.0496
Weighted residual factors for significantly intense reflections	0.1084
Weighted residual factors for all reflections included in the refinement	0.116
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
201982 (current)	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.	4503303.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4503303.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4503303.cif
41471	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4503303 via cif-deposit CGI script.	4503303.cif