Crystallography Open Database

Information card for entry 4507083

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Structure parameters

Formula	C29 H38 N2 O3
Calculated formula	C29 H38 N2 O3
SMILES	c1(ccc(cc1)N(C)C)C(c1cc(c(c(c1)C)O)C)c1cc(C)c(c(c1)C)O.CN(C)C(=O)C
Title of publication	Quasi-Isostructural Solvates of Bis(4-hydroxy-3,5-dimethylphenyl)(4-N,N-dimethylaminophenyl)methane
Authors of publication	Nath, Bhaskar; Baruah, Jubaraj B.
Journal of publication	Crystal Growth & Design
Year of publication	2012
Journal volume	12
Journal issue	12
Pages of publication	6173
a	12.606 ± 0.01 Å
b	11.689 ± 0.011 Å
c	18.529 ± 0.016 Å
α	90°
β	105.15 ± 0.03°
γ	90°
Cell volume	2635 ± 4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.2238
Residual factor for significantly intense reflections	0.0568
Weighted residual factors for significantly intense reflections	0.0941
Weighted residual factors for all reflections included in the refinement	0.1163
Goodness-of-fit parameter for all reflections included in the refinement	0.853
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.	4507083.cif
179606	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/70.	4507083.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4507083.cif
71960	2013-01-21	cif/ Adding structures of 4507083 via cif-deposit CGI script.	4507083.cif