Crystallography Open Database

Information card for entry 1561105

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Structure parameters

Formula	C60 H50
Calculated formula	C60 H50
SMILES	c1(c2c(c(cc1)c1c(cc3ccccc3c1)c1ccc(C(C)(C)C)cc1)C1c3c(C2c2ccccc12)cccc3)c1c(cc2ccccc2c1)c1ccc(cc1)C(C)(C)C
Title of publication	Conjugated microporous polymers using a copper-catalyzed [4 + 2] cyclobenzannulation reaction: promising materials for iodine and dye adsorption
Authors of publication	Baig, Noorullah; Shetty, Suchetha; Al-Mousawi, Saleh; Alameddine, Bassam
Journal of publication	Polymer Chemistry
Year of publication	2021
Journal volume	12
Journal issue	15
Pages of publication	2282 - 2292
a	12.906 ± 0.0012 Å
b	17.5583 ± 0.0014 Å
c	22.216 ± 0.002 Å
α	92.437 ± 0.005°
β	94.87 ± 0.006°
γ	90.603 ± 0.005°
Cell volume	5011.1 ± 0.8 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	2
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1418
Residual factor for significantly intense reflections	0.0842
Weighted residual factors for significantly intense reflections	0.2213
Weighted residual factors for all reflections included in the refinement	0.2632
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
301787 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/56 Each referenced PubChem compound corresponds to the full crystal structure.	1561105.cif
264967	2021-05-05	cif/ Updating files of 1561104, 1561105 Original log message: Adding full bibliography for 1561104--1561105.cif.	1561105.cif
263107	2021-03-18	cif/ Adding structures of 1561104, 1561105 via cif-deposit CGI script.	1561105.cif