Crystallography Open Database

Information card for entry 4504566

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Structure parameters

Formula	C15 H14 O2
Calculated formula	C15 H14 O2
SMILES	O=C(c1ccc(cc1)c1ccc(OC)cc1)C
Title of publication	Dipole Parallel-Alignment in the Crystal Structure of a Polar Biphenyl: 4'-Acetyl-4-Methoxybiphenyl (AMB).
Authors of publication	Glaser, Rainer; Knotts, Nathan; Wu, Zhengyu; Barnes, Charles L.
Journal of publication	Crystal growth & design
Year of publication	2006
Journal volume	6
Journal issue	1
Pages of publication	235 - 240
a	7.9 ± 0.006 Å
b	5.429 ± 0.004 Å
c	26.8 ± 0.02 Å
α	90°
β	90°
γ	90°
Cell volume	1149.4 ± 1.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.1062
Residual factor for significantly intense reflections	0.0464
Weighted residual factors for significantly intense reflections	0.1121
Weighted residual factors for all reflections included in the refinement	0.1447
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
301842 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure.	4504566.cif
201982	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.	4504566.cif
179580	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 4/50/45.	4504566.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4504566.cif
47421	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 4504566 via cif-deposit CGI script.	4504566.cif