Crystallography Open Database

Information card for entry 7007712

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Structure parameters

Formula	C28 H33 Br N2 O P
Calculated formula	C28 H33 Br N2 O P
SMILES	[Br-].P(c1c([NH+](C)C)c2c(N(C)C)cccc2cc1)(c1ccccc1)c1ccccc1.OCC
Title of publication	Proton sponge phosphines: electrospray-active ligands.
Authors of publication	Farrer, Nicola J.; McDonald, Robert; McIndoe, J. Scott
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2006
Journal issue	38
Pages of publication	4570 - 4579
a	16.0283 ± 0.0003 Å
b	7.1814 ± 0.0001 Å
c	22.538 ± 0.0006 Å
α	90°
β	98.963 ± 0.001°
γ	90°
Cell volume	2562.57 ± 0.09 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	6
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	0.0862
Residual factor for significantly intense reflections	0.0546
Weighted residual factors for significantly intense reflections	0.117
Weighted residual factors for all reflections included in the refinement	0.1292
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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.	7007712.cif
179781	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 7/00/77.	7007712.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7007712.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7007712.cif
1504	2010-09-08	cif/7/ Adding data extracted from RSC 2005 and 2006 year publications.	7007712.cif