Crystallography Open Database

Information card for entry 4028976

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Structure parameters

Formula	C40 H30 N2 S3
Calculated formula	C40 H30 N2 S3
Title of publication	Systematic structure-property investigations on a series of alternating carbazole-thiophene oligomers.
Authors of publication	Kato, Shin-Ichiro; Shimizu, Satoru; Kobayashi, Atsushi; Yoshihara, Toshitada; Tobita, Seiji; Nakamura, Yosuke
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	79
Journal issue	2
Pages of publication	618 - 629
a	36.1535 ± 0.0013 Å
b	36.1535 ± 0.0013 Å
c	12.2934 ± 0.0005 Å
α	90°
β	90°
γ	120°
Cell volume	13915.6 ± 0.9 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.0916
Residual factor for significantly intense reflections	0.0906
Weighted residual factors for significantly intense reflections	0.2119
Weighted residual factors for all reflections included in the refinement	0.2131
Goodness-of-fit parameter for all reflections included in the refinement	1.202
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4028976.cif
178468	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/89.	4028976.cif
104257	2014-03-10	cif/ Adding structures of 4028976 via cif-deposit CGI script.	4028976.cif