Crystallography Open Database

Information card for entry 4507084

Preview

Coordinates	4507084.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H70 N4 O7
Calculated formula	C56 H70 N4 O7
SMILES	C(c1cc(c(c(c1)C)O)C)(c1cc(c(c(c1)C)O)C)c1ccc(cc1)N(C)C.c1(cc(c(c(c1)C)O)C)C(c1cc(c(c(c1)C)O)C)c1ccc(cc1)N(C)C.C1CN2CCN1CC2.O.O.O
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	12.988 ± 0.002 Å
b	14.491 ± 0.002 Å
c	15.156 ± 0.003 Å
α	88.529 ± 0.014°
β	70.482 ± 0.011°
γ	88.285 ± 0.011°
Cell volume	2687 ± 0.8 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1958
Residual factor for significantly intense reflections	0.0651
Weighted residual factors for significantly intense reflections	0.1463
Weighted residual factors for all reflections included in the refinement	0.1608
Goodness-of-fit parameter for all reflections included in the refinement	1.144
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
179606 (current)	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.	4507084.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4507084.cif
71961	2013-01-21	cif/ Adding structures of 4507084 via cif-deposit CGI script.	4507084.cif