Crystallography Open Database

Information card for entry 7122775

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Structure parameters

Formula	C29 H28 N4 O4
Calculated formula	C29 H28 N4 O4
Title of publication	Aggregation-induced emission (AIE)-active molecules bearing singlet oxygen generation activities: the tunable singlet-triplet energy gap matters
Authors of publication	Zhang, Chengkai; Zhao, Yanqian; Li, Dandan; Liu, Jiejie; Han, Heguo; He, Daoyu; Tian, Xiaohe; Li, Shengli; Wu, Jieying; Tian, Yupeng
Journal of publication	Chemical Communications
Year of publication	2019
a	14.6098 ± 0.0016 Å
b	8.5527 ± 0.0009 Å
c	22.221 ± 0.002 Å
α	90°
β	107.942 ± 0.001°
γ	90°
Cell volume	2641.6 ± 0.5 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0788
Residual factor for significantly intense reflections	0.0483
Weighted residual factors for significantly intense reflections	0.1409
Weighted residual factors for all reflections included in the refinement	0.1562
Goodness-of-fit parameter for all reflections included in the refinement	1.058
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301860 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure.	7122775.cif
212899	2019-01-11	cif/ Adding structures of 7122775, 7122776, 7122777, 7122778, 7122779 via cif-deposit CGI script.	7122775.cif