Crystallography Open Database

Information card for entry 4116620

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Structure parameters

Formula	C11 H14 N O3
Calculated formula	C11 H14 N O3
Title of publication	Crystal-Lattice Controlled Photopolymerization of Di(benzylammonium) (Z,Z)-Muconates
Authors of publication	Akikazu Matsumoto; Toru Odani; Masaaki Chikada; Kazuki Sada; Mikiji Miyata
Journal of publication	Journal of the American Chemical Society
Year of publication	1999
Journal volume	121
Pages of publication	11122 - 11129
a	8.594 ± 0.0006 Å
b	11.638 ± 0.001 Å
c	11.158 ± 0.001 Å
α	90°
β	110.433 ± 0.002°
γ	90°
Cell volume	1045.77 ± 0.15 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/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.0469
Residual factor for significantly intense reflections	0.0469
Weighted residual factors for significantly intense reflections	0.1543
Weighted residual factors for all reflections included in the refinement	0.1543
Goodness-of-fit parameter for all reflections included in the refinement	1.131
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4116620.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4116620.cif
72750	2013-01-27	cif/ Adding structures of 4116620 via cif-deposit CGI script.	4116620.cif