Crystallography Open Database

Information card for entry 7230343

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Structure parameters

Formula	C23 H13 Br O
Calculated formula	C23 H13 Br O
Title of publication	Aggregation-induced emission and the working mechanism of 1-benzoyl and 1-benzyl pyrene derivatives.
Authors of publication	Zhang, Yingying; He, Bairong; Liu, Junkai; Hu, Shimin; Pan, Lingxiang; Zhao, Zujin; Tang, Ben Zhong
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2018
Journal volume	20
Journal issue	15
Pages of publication	9922 - 9929
a	9.7948 ± 0.0007 Å
b	21.5595 ± 0.0013 Å
c	7.9044 ± 0.0005 Å
α	90°
β	104.573 ± 0.007°
γ	90°
Cell volume	1615.48 ± 0.19 Å³
Cell temperature	170 K
Ambient diffraction temperature	170 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	0.0446
Residual factor for significantly intense reflections	0.0324
Weighted residual factors for significantly intense reflections	0.0696
Weighted residual factors for all reflections included in the refinement	0.0745
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
301866 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure.	7230343.cif
230936	2019-11-17	cif/ Updating files of 7230343, 7230344, 7230345, 7230346, 7230347, 7230348 Original log message: Adding full bibliography for 7230343--7230348.cif.	7230343.cif
207074	2018-03-23	cif/ Adding structures of 7230343, 7230344, 7230345, 7230346, 7230347, 7230348 via cif-deposit CGI script.	7230343.cif