Crystallography Open Database

Information card for entry 7006325

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Structure parameters

Formula	C26 H23 Br O2
Calculated formula	C26 H23 Br O2
SMILES	[o+]1c(c(c(cc1c1ccc(O)cc1)c1ccccc1)C)c1c(c(ccc1)C)C.[Br-]
Title of publication	Atropisomeric phosphinines: design and synthesis.
Authors of publication	Müller, Christian; Pidko, Evgeny A.; Totev, Daniel; Lutz, Martin; Spek, Anthony L.; van Santen, Rutger A.; Vogt, Dieter
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2007
Journal issue	46
Pages of publication	5372 - 5375
a	8.1446 ± 0.0003 Å
b	18.5721 ± 0.0006 Å
c	14.4284 ± 0.0007 Å
α	90°
β	107.742 ± 0.003°
γ	90°
Cell volume	2078.67 ± 0.15 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
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	0.0545
Residual factor for significantly intense reflections	0.0374
Weighted residual factors for significantly intense reflections	0.0871
Weighted residual factors for all reflections included in the refinement	0.0946
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
202017 (current)	2017-10-14	cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	7006325.cif
179767	2016-03-25	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/63.	7006325.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7006325.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7006325.cif
1186	2010-06-03	Adding CIFs from Chem-Comm-2010_20-22/ and Dalton-Trans-2007/ processing.	7006325.cif