Crystallography Open Database

Information card for entry 4512332

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Structure parameters

Formula	C17.5 H16 Cl N O4
Calculated formula	C17.5 H16 Cl N O4
Title of publication	Molecular-Shape-Dependent Luminescent Behavior of Dye Aggregates: Bent versus Linear Benzocoumarins
Authors of publication	Moon, Hyunsoo; Xuan, Qui Pham; Kim, Dokyoung; Kim, Yonghwi; Park, Jae Woo; Lee, Chong Han; Kim, Hyeong-Ju; Kawamata, Ayano; Park, Soo Young; Ahn, Kyo Han
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	12
Pages of publication	6613
a	33.9859 ± 0.0006 Å
b	7.2091 ± 0.0001 Å
c	12.3233 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	3019.3 ± 0.08 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0773
Residual factor for significantly intense reflections	0.0451
Weighted residual factors for significantly intense reflections	0.1126
Weighted residual factors for all reflections included in the refinement	0.1308
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
301843 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure.	4512332.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.	4512332.cif
131323	2015-02-07	cif/ Updating files of 4512332, 4512333 Original log message: Adding full bibliography for 4512332--4512333.cif.	4512332.cif
127603	2014-11-21	cif/ Adding structures of 4512332 via cif-deposit CGI script.	4512332.cif