Crystallography Open Database

Information card for entry 1553851

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Structure parameters

Formula	C100 H96 Cl6 N6 O10
Calculated formula	C100 H96 Cl6 N6 O10
SMILES	c1c(c(Oc2c(cccc2C)C)cc2c1/C(=C1\N=C(c3c1cc(c(Oc1c(cccc1C)C)c3)Oc1c(C)cccc1C)/N=C1/c3cc(Oc4c(cccc4C)C)c(Oc4c(cccc4C)C)cc3CN1)N=C2/N=C\1c2cc(Oc3c(cccc3C)C)c(Oc3c(cccc3C)C)cc2CN1)Oc1c(C)cccc1C.OC.C(Cl)(Cl)Cl.OC.C(Cl)(Cl)Cl
Title of publication	Novel, linear oligoisoindole compounds with a conjugated electronic structure
Authors of publication	Zhang, Yuehong; Wang, Chiming; Chen, Xin; Pan, Houhe; Qi, Dongdong; Wang, Kang; Jiang, Jianzhuang
Journal of publication	Organic Chemistry Frontiers
Year of publication	2017
Journal volume	4
Journal issue	12
Pages of publication	2364
a	9.8074 ± 0.0005 Å
b	13.2321 ± 0.0005 Å
c	17.7176 ± 0.0007 Å
α	100.836 ± 0.003°
β	99.601 ± 0.004°
γ	93.264 ± 0.003°
Cell volume	2217.36 ± 0.17 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0751
Residual factor for significantly intense reflections	0.0658
Weighted residual factors for significantly intense reflections	0.183
Weighted residual factors for all reflections included in the refinement	0.1934
Goodness-of-fit parameter for all reflections included in the refinement	1.018
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1553851.cif
236096	2019-11-24	cif/ Adding structures of 1553851, 1553852, 1553853, 1553854 via cif-deposit CGI script.	1553851.cif