Crystallography Open Database

Information card for entry 4510269

Preview

Coordinates	4510269.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H66 N4 O5
Calculated formula	C48 H66 N4 O5
SMILES	Oc1c(cccc1C(C)C)C(C)C.Oc1c(cccc1C(C)C)C(C)C.Oc1c(cccc1C(C)C)C(C)C.O=C(N)c1ccncc1.O=C(N)c1ccncc1
Title of publication	Formulation of Liquid Propofol as a Cocrystalline Solid
Authors of publication	McKellar, Scott C.; Kennedy, Alan R.; McCloy, Neil C.; McBride, Eileen; Florence, Alastair J.
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	5
Pages of publication	2422
a	9.7937 ± 0.0003 Å
b	15.2747 ± 0.0005 Å
c	31.0802 ± 0.001 Å
α	90°
β	98.472 ± 0.003°
γ	90°
Cell volume	4598.7 ± 0.3 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 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	0.1752
Residual factor for significantly intense reflections	0.0536
Weighted residual factors for significantly intense reflections	0.1152
Weighted residual factors for all reflections included in the refinement	0.1369
Goodness-of-fit parameter for all reflections included in the refinement	0.723
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
179649 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/02.	4510269.cif
115651	2014-06-05	cif/ Updating files of 4510267, 4510268, 4510269 Original log message: Adding full bibliography for 4510267--4510269.cif.	4510269.cif
108873	2014-04-03	cif/ Adding structures of 4510267, 4510268, 4510269 via cif-deposit CGI script.	4510269.cif