Crystallography Open Database

Information card for entry 4036483

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Structure parameters

Formula	C33 H25 N O S
Calculated formula	C33 H25 N O S
SMILES	S1C(=CC2=C(c3ccc(cc3)C=O)C3c4c(cccc4)C12c1ccccc31)c1ccc(N(C)C)cc1
Title of publication	Red and Near-Infrared Photoluminescence of D-π-A-Type Compounds Based on a 1,4-Diaryl-1-thio-1,3-butadiene Conjugated System in a Dibenzobarrelene Skeleton.
Authors of publication	Ishii, Akihiko; Makishima, Yukihiro; Nakata, Norio
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	22
Pages of publication	11598 - 11604
a	21.702 ± 0.002 Å
b	8.0436 ± 0.0009 Å
c	14.12 ± 0.0015 Å
α	90°
β	96.518 ± 0.001°
γ	90°
Cell volume	2448.9 ± 0.4 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	5
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	0.0526
Residual factor for significantly intense reflections	0.0454
Weighted residual factors for significantly intense reflections	0.1254
Weighted residual factors for all reflections included in the refinement	0.1305
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4036483.cif
276320	2022-06-28	cif/4/03/64/ Removed the '_chemical_name_systematic' data item that had an incorrect value in entries 4036483-4036489.	4036483.cif
234755	2019-11-23	cif/ Adding structures of 4036483 via cif-deposit CGI script.	4036483.cif